2-(4-fluorophenyl)-N-methyl-8-(methylsulfonyl)-5,6,7,8-tetrahydrofuro[3,2-g]quinoline-3-carboxamide

ID: ALA4217642

Chembl Id: CHEMBL4217642

PubChem CID: 69191553

Max Phase: Preclinical

Molecular Formula: C20H19FN2O4S

Molecular Weight: 402.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCN3S(C)(=O)=O

Standard InChI:  InChI=1S/C20H19FN2O4S/c1-22-20(24)18-15-10-13-4-3-9-23(28(2,25)26)16(13)11-17(15)27-19(18)12-5-7-14(21)8-6-12/h5-8,10-11H,3-4,9H2,1-2H3,(H,22,24)

Standard InChI Key:  PSSRELQGQJGDKD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4217642

   2-(4-fluorophenyl)-N-methyl-8-methylsulfonyl-6,7-dihydro-5H-furo[3,2-g]quinoline-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: 402.45

Molecular Weight (Monoisotopic): 402.1050

AlogP: 3.31

#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: 2.00

CX LogD: 2.00

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.73

Np Likeness Score: -1.14

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