Basic information
- CAS
871814-52-7- Standard SMILES
CC(C)c1nc2cc(O)ccc2c(=O)n1-c1ccc(C#N)cc1- InChIKey
JFPXRFIBKKSHGY-UHFFFAOYSA-N- Molecular formula
- C18H15N3O2
- Average molar mass
- 305.3 g/mol
- Monoisotopic mass
- 305.11642673
Overview
Libvatrep is a small molecule drug. The usage of the INN stem '-vatrep' in the name indicates that Libvatrep is a transient receptor potential vanilloid (TRPV) antagonist. Libvatrep has a monoisotopic molecular weight of 305.12 Da.
Names & identifiers
- Preferred name
- Libvatrep
- IUPAC
- 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile
- English name
- 4-(7-Hydroxy-2-isopropyl-4-oxoquinazolin-3(4H)-yl)benzonitrile
- Molecular formula
- C18H15N3O2
- Molecular weight
- 305.33
Names & synonyms
871814-52-7LibvatrepLibvatrep [INN]6W8B801TZMBenzonitrile, 4-[7-hydroxy-2-(1-methylethyl)-4-oxo-3(4H)-quinazolinyl]-4-(7-Hydroxy-4-oxo-2-(propan-2-yl)quinazolin-3(4H)-yl)benzonitrileBenzonitrile, 4-(7-hydroxy-2-(1-methylethyl)-4-oxo-3(4H)-quinazolinyl)-RefChem:153359Vanilloid receptor antagonist 14-(7-HYDROXY-2-ISOPROPYL-4-OXOQUINAZOLIN-3(4H)-YL)BENZONITRILEMFCD18711490saf312
Show more names
Vanilloid receptor antagonist 1, 10 mM in DMSOTRP Channel,inhibit,Vanilloid receptor antagonist1,Vanilloid receptor antagonist 1,Vanilloid receptor antagonist-1,Inhibitor,Transient receptor potential channels
CHEMBL54048994-(7-hydroxy-2-isopropyl-4-oxo-4H-quinazolin-3-yl)-benzonitrile4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrileEZIUNII-6W8B801TZMorb1217552orb1298246SCHEMBL1066896
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 76.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 540
Physicochemical properties
- Boiling point
- 551.5 · 551.5±60.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 100 mg/mL · DMSO : 100 mg/mL (327.51 mM; Need ultrasonic)|Methanol : 17.86 mg/mL (58.49 mM; ultrasonic and warming and heat to 60°C)
- form
- Solid
- pka
- 6 · 6+-.0.20(Predicted)
- color
- White to light yellow
- FDA UNII
- 6 W8B801TZM · 6W8B801TZM
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302,H315,H319
- Precautionary statements
- 264 · P264-P280-P301+P312-P302+P352-P305+P351+P338-P332+P313
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302,H315,H319
- Precautionary statements
- P264-P280-P301+P312-P302+P352-P305+P351+P338-P332+P313
Chemistry & industry
Applications
UsesVanilloid receptor antagonist 1 is a potent vanilloid receptor TRPV1 antagonist extracted from patent US8349852B2, compound B8[1].
Suppliers14 total
杭州辅润医药科技有限公司15658004993 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
杭州六可生物科技有限公司+86-0571-86912261 +86-15658003402 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海芮晖化工科技有限公司021-31433387 15618786686 · [email protected]
上海超岚化工科技中心（原上海巢莱）0-2022843681 15618226720 · [email protected]
ATK CHEMICAL COMPANY LIMITED+undefined-21-51877795 · [email protected]
Aromsyn Co., Ltd.+86-0571-85585865 +86-13336024896 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
Related reactions
1 records
Compound notes
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