Drug Interactions: This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions: Not Available

Chemical Identifiers

UNII: A9C8MNF7CA
CAS number: 524684-52-4
InChI Key: MQIMZDXIAHJKQP-UHFFFAOYSA-N
InChI: InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2
IUPAC Name: 7-ethenyl-2-(3-fluoro-4-hydroxyphenyl)-1,3-benzoxazol-5-ol
SMILES: OC1=CC2=C(OC(=N2)C2=CC=C(O)C(F)=C2)C(C=C)=C1

References

General References

Not Available

External Links

PubChem Compound: 5388909
PubChem Substance: 99443303
ChemSpider: 20125926
BindingDB: 50154055
ChEMBL: CHEMBL450940
ZINC: ZINC000003817763
PDBe Ligand: 041
Wikipedia: Prinaberel

PDB Entries

1x7b / 6qy7 / 6qy8

Clinical Trials

Clinical Trials Clinical Trial & Rare Diseases Add-on Data Package Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package

Phase	Status	Purpose	Conditions	Count	Start Date	Why Stopped	100+ additional columns
Unlock 175K+ rows when you subscribe.View sample data
2	Completed	Treatment	Endometriosis	1	somestatus	stop reason	just information to hide
2	Completed	Treatment	Endometriosis / Menstrual Distress (Dysmenorrhea) / Painful Intercourse / Pelvic Pain	1	somestatus	stop reason	just information to hide
2	Completed	Treatment	Rheumatoid Arthritis	1	somestatus	stop reason	just information to hide
1	Completed	Treatment	Crohn's Disease (CD)	1	somestatus	stop reason	just information to hide
1	Completed	Treatment	Healthy Volunteers (HV)	1	somestatus	stop reason	just information to hide

Pharmacoeconomics

Manufacturers: Not Available
Packagers: Not Available
Dosage Forms: Not Available
Prices: Not Available
Patents: Not Available

Properties

State

Solid

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.103 mg/mL	ALOGPS
logP	3.28	ALOGPS
logP	3.62	Chemaxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.53	Chemaxon
pKa (Strongest Basic)	1	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	66.49 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	81.69 m³·mol^-1	Chemaxon
Polarizability	27.21 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	1.0
Blood Brain Barrier	+	0.9563
Caco-2 permeable	-	0.6088
P-glycoprotein substrate	Non-substrate	0.7619
P-glycoprotein inhibitor I	Non-inhibitor	0.8961
P-glycoprotein inhibitor II	Non-inhibitor	0.9078
Renal organic cation transporter	Non-inhibitor	0.901
CYP450 2C9 substrate	Non-substrate	0.8073
CYP450 2D6 substrate	Non-substrate	0.7396
CYP450 3A4 substrate	Non-substrate	0.5533
CYP450 1A2 substrate	Inhibitor	0.8584
CYP450 2C9 inhibitor	Non-inhibitor	0.6542
CYP450 2D6 inhibitor	Non-inhibitor	0.8871
CYP450 2C19 inhibitor	Non-inhibitor	0.5512
CYP450 3A4 inhibitor	Non-inhibitor	0.645
CYP450 inhibitory promiscuity	High CYP Inhibitory Promiscuity	0.6941
Ames test	Non AMES toxic	0.7456
Carcinogenicity	Non-carcinogens	0.9008
Biodegradation	Not ready biodegradable	1.0
Rat acute toxicity	2.4690 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.9847
hERG inhibition (predictor II)	Non-inhibitor	0.7381

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00ec-0790000000-7b4f272770051abf238c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-1b0f0b6dc917b272cdb5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-718762148d5b45f92771
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-aa3f4dfc0b6e8cb4a4a6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-7031d2b2f271c2398a9f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uki-0490000000-8ea2842fb40463573104
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0059-1890000000-38f80dc7425a887725ae
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	166.35942	predicted	DeepCCS 1.0 (2019)
[M+H]+	168.7176	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.81075	predicted	DeepCCS 1.0 (2019)

Targets

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Property	Measurement	pH	Temperature (°C)	References
IC 50 (nM)	5	N/A	N/A	A28935 / A30684

Details1. Estrogen receptor beta

Kind: Protein
Organism: Humans
Pharmacological action: Yes
Actions: Agonist

General Function: Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1/ER-alpha, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner (PubMed:20074560)
Specific Function: Dna binding
Gene Name: ESR2
Uniprot ID: Q92731
Uniprot Name: Estrogen receptor beta
Molecular Weight: 59215.765 Da

References

Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Details2. Nuclear receptor coactivator 1

Kind: Protein
Organism: Humans
Pharmacological action: Unknown

General Function: Nuclear receptor coactivator that directly binds nuclear receptors and stimulates the transcriptional activities in a hormone-dependent fashion. Involved in the coactivation of different nuclear receptors, such as for steroids (PGR, GR and ER), retinoids (RXRs), thyroid hormone (TRs) and prostanoids (PPARs). Also involved in coactivation mediated by STAT3, STAT5A, STAT5B and STAT6 transcription factors. Displays histone acetyltransferase activity toward H3 and H4; the relevance of such activity remains however unclear. Plays a central role in creating multisubunit coactivator complexes that act via remodeling of chromatin, and possibly acts by participating in both chromatin remodeling and recruitment of general transcription factors. Required with NCOA2 to control energy balance between white and brown adipose tissues. Required for mediating steroid hormone response. Isoform 2 has a higher thyroid hormone-dependent transactivation activity than isoform 1 and isoform 3
Specific Function: Chromatin binding
Gene Name: NCOA1
Uniprot ID: Q15788
Uniprot Name: Nuclear receptor coactivator 1
Molecular Weight: 156755.44 Da

References

Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:16 / Updated at August 26, 2024 19:23

Prinaberel

Identification

Structure for Prinaberel (DB06832)

Pharmacology

Interactions

Categories

Chemical Identifiers

References

Clinical Trials

Clinical Trial & Rare Diseases Add-on Data Package

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)

Targets

References

References