2-Formyl-Protoporphryn Ix
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Identification
- Generic Name
- 2-Formyl-Protoporphryn Ix
- DrugBank Accession Number
- DB03224
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 620.476
Monoisotopic: 620.172212287 - Chemical Formula
- C33H32FeN4O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCytochrome c-552 Not Available Thermus thermophilus - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- 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
Categories
- Drug Categories
- Not Available
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FHUDUDXQVBEXIJ-VAASEELXSA-N
- InChI
- InChI=1S/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26;/h6,11-15,20,38H,1,7-10H2,2-5H3,(H,39,40)(H,41,42);/q-4;+4/b23-15-,24-11-,28-12-,29-14-,31-13-;/t20-;/m1./s1
- IUPAC Name
- lambda4-iron(4+) (15Z,20R)-5,9-bis(2-carboxyethyl)-20-ethenyl-15-(hydroxymethylidene)-4,10,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11,13,16,18-nonaene-21,22,23,24-tetraide
- SMILES
- [Fe+4].[H]\C(O)=C1/C(C)=C2[N-]/C/1=C([H])\C1=C(C)[C@@]([H])(C=C)\C([N-]1)=C([H])\C1=C(C)C(CCC(O)=O)=C([N-]1)\C([H])=C1/[N-]/C(=C\2/[H])C(C)=C1CCC(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1r0q
Clinical Trials
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 0.00611 mg/mL ALOGPS logP 4.16 ALOGPS logP -4.8 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) -6.8 Chemaxon pKa (Strongest Basic) 14.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 135.41 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 170.28 m3·mol-1 Chemaxon Polarizability 64.5 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8385 Blood Brain Barrier - 0.5684 Caco-2 permeable - 0.5834 P-glycoprotein substrate Substrate 0.6248 P-glycoprotein inhibitor I Inhibitor 0.525 P-glycoprotein inhibitor II Non-inhibitor 0.7622 Renal organic cation transporter Non-inhibitor 0.8708 CYP450 2C9 substrate Non-substrate 0.7505 CYP450 2D6 substrate Non-substrate 0.8229 CYP450 3A4 substrate Substrate 0.5815 CYP450 1A2 substrate Inhibitor 0.5166 CYP450 2C9 inhibitor Non-inhibitor 0.7049 CYP450 2D6 inhibitor Non-inhibitor 0.6996 CYP450 2C19 inhibitor Non-inhibitor 0.7552 CYP450 3A4 inhibitor Non-inhibitor 0.6278 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6582 Ames test Non AMES toxic 0.6143 Carcinogenicity Non-carcinogens 0.9083 Biodegradation Not ready biodegradable 0.9971 Rat acute toxicity 2.6347 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8819 hERG inhibition (predictor II) Non-inhibitor 0.8839
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsCytochrome c-552
- Kind
- Protein
- Organism
- Thermus thermophilus
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- This monoheme basic protein appears to function as an electron donor to cytochrome oxidase in T.thermophilus.
- Gene Name
- cycA
- Uniprot ID
- P04164
- Uniprot Name
- Cytochrome c-552
- Molecular Weight
- 14172.51 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52