8-(4-fluorophenyl)-N,5-dimethyl-1-(methylsulfonyl)-2-(methylsulfonylmethyl)-1,2,3,5-tetrahydrobenzofuro[6,5-e][1,4]oxazepine-7-carboxamide

ID: ALA4206056

Chembl Id: CHEMBL4206056

PubChem CID: 70800874

Max Phase: Preclinical

Molecular Formula: C23H25FN2O7S2

Molecular Weight: 524.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)OCC(CS(C)(=O)=O)N3S(C)(=O)=O

Standard InChI:  InChI=1S/C23H25FN2O7S2/c1-13-17-9-18-20(33-22(21(18)23(27)25-2)14-5-7-15(24)8-6-14)10-19(17)26(35(4,30)31)16(11-32-13)12-34(3,28)29/h5-10,13,16H,11-12H2,1-4H3,(H,25,27)

Standard InChI Key:  KSUXXBLOPRDREE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4206056

   8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-2-(methylsulfonylmethyl)-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-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: 524.59

Molecular Weight (Monoisotopic): 524.1087

AlogP: 2.87

#Rotatable Bonds: 5

Polar Surface Area: 122.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.37

CX LogD: 0.37

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: -0.41

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