2-(4-fluorophenyl)-N-methyl-7-(methylsulfonyl)-6,7-dihydro-5H-furo[3,2-f]indole-3-carboxamide

ID: ALA4211675

Chembl Id: CHEMBL4211675

PubChem CID: 70800558

Max Phase: Preclinical

Molecular Formula: C19H17FN2O4S

Molecular Weight: 388.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCN3S(C)(=O)=O

Standard InChI:  InChI=1S/C19H17FN2O4S/c1-21-19(23)17-14-9-12-7-8-22(27(2,24)25)15(12)10-16(14)26-18(17)11-3-5-13(20)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,21,23)

Standard InChI Key:  ZZTWFTQTMVOPEW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4211675

   2-(4-fluorophenyl)-N-methyl-7-methylsulfonyl-5,6-dihydrofuro[3,2-f]indole-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: 388.42

Molecular Weight (Monoisotopic): 388.0893

AlogP: 2.92

#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: 1.55

CX LogD: 1.55

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -1.11

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