8-Ethynyl-N-methyl-6-(2-fluorophenyl)-4H-benzo-[f]-imidazo-[1,5-a]-[1,4]-diazepine-3-carboxamide

ID: ALA2332217

Chembl Id: CHEMBL2332217

PubChem CID: 49848707

Max Phase: Preclinical

Molecular Formula: C21H15FN4O

Molecular Weight: 358.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(C(=O)NC)ncn1-2

Standard InChI:  InChI=1S/C21H15FN4O/c1-3-13-8-9-17-15(10-13)19(14-6-4-5-7-16(14)22)24-11-18-20(21(27)23-2)25-12-26(17)18/h1,4-10,12H,11H2,2H3,(H,23,27)

Standard InChI Key:  SELNKEOOGMXJFY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2332217

   8-ethynyl-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 358.38

Molecular Weight (Monoisotopic): 358.1230

AlogP: 2.70

#Rotatable Bonds: 2

Polar Surface Area: 59.28

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.94

CX Basic pKa: 3.97

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -1.01

References

1. Namjoshi OA, Wang ZJ, Rallapalli SK, Johnson EM, Johnson YT, Ng H, Ramerstorfer J, Varagic Z, Sieghart W, Majumder S, Roth BL, Rowlett JK, Cook JM..  (2013)  Search for α3β₂/₃γ2 subtype selective ligands that are stable on human liver microsomes.,  21  (1): [PMID:23218469] [10.1016/j.bmc.2012.10.057]

Source

Source(1):

• Scientific Literature