Metabolite Temsavir

Name

Temsavir

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 473.493
Monoisotopic: 473.181152249

Chemical Formula

C₂₄H₂₃N₇O₄

InChI Key

QRPZBKAMSFHVRW-UHFFFAOYSA-N

InChI

InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3

IUPAC Name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

SMILES

COC1=CN=C(N2C=NC(C)=N2)C2=C1C(=CN2)C(=O)C(=O)N1CCN(CC1)C(=O)C1=CC=CC=C1

Reactions

Fostemsavir

Temsavir
- Temsavir
  
  BMS-646915 (hydrolysis metabolite)
- Temsavir
  
  BMS-930644 (N-dealkylated metabolite)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0000900000-4e0a476801d693f655a4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0000900000-8732d2d22eab5c1f6db6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-0701900000-41e201b67e98a92ccacb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0102900000-91dd09d1652865733ba5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2922200000-58d05ee6b47d974bcd61
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ox-3491600000-3a7fb62d4f9e334de615
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0000900000-4e0a476801d693f655a4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0000900000-8732d2d22eab5c1f6db6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-0701900000-41e201b67e98a92ccacb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0102900000-91dd09d1652865733ba5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2922200000-58d05ee6b47d974bcd61
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ox-3491600000-3a7fb62d4f9e334de615
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]-	244.3455837	predicted	DarkChem Lite v0.1.0
[M-H]-	244.3455837	predicted	DarkChem Lite v0.1.0
[M-H]-	204.9366	predicted	DeepCCS 1.0 (2019)
[M+H]+	244.5408837	predicted	DarkChem Lite v0.1.0
[M+H]+	244.5408837	predicted	DarkChem Lite v0.1.0
[M+H]+	207.33215	predicted	DeepCCS 1.0 (2019)
[M+Na]+	244.4261837	predicted	DarkChem Lite v0.1.0
[M+Na]+	244.4261837	predicted	DarkChem Lite v0.1.0
[M+Na]+	213.24469	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 9492405
BindingDB: 50236759
ChEMBL: CHEMBL3301620
ZINC: ZINC000034815611
PDBe Ligand: 83J

Predicted Properties

Property	Value	Source
Water Solubility	0.147 mg/mL	ALOGPS
logP	1.43	ALOGPS
logP	1.01	Chemaxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.07	Chemaxon
pKa (Strongest Basic)	1.25	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	126.31 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	128.73 m³·mol^-1	Chemaxon
Polarizability	48.67 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Temsavir

Structure for Temsavir

Collision Cross Sections (CCS)