2-(4-fluorophenyl)-N-methyl-9-(methylsulfonyl)-6,7,8,9-tetrahydro-5H-benzofuro[6,5-b]azepine-3-carboxamide

ID: ALA4218648

Chembl Id: CHEMBL4218648

PubChem CID: 70800543

Max Phase: Preclinical

Molecular Formula: C21H21FN2O4S

Molecular Weight: 416.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3S(C)(=O)=O

Standard InChI:  InChI=1S/C21H21FN2O4S/c1-23-21(25)19-16-11-14-5-3-4-10-24(29(2,26)27)17(14)12-18(16)28-20(19)13-6-8-15(22)9-7-13/h6-9,11-12H,3-5,10H2,1-2H3,(H,23,25)

Standard InChI Key:  RFAHQIDQLYBZIO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4218648

   2-(4-fluorophenyl)-N-methyl-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-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: 416.47

Molecular Weight (Monoisotopic): 416.1206

AlogP: 3.70

#Rotatable Bonds: 3

Polar Surface Area: 79.62

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.71

Np Likeness Score: -1.12

References

1. Zhong M, Peng E, Huang N, Huang Q, Huq A, Lau M, Colonno R, Li L..  (2018)  Discovery of novel potent HCV NS5B polymerase non-nucleoside inhibitors bearing a fused benzofuran scaffold.,  28  (5): [PMID:29422387] [10.1016/j.bmcl.2018.01.029]

Source

Source(1):

• Scientific Literature