N-(3-chloro-4-fluorophenyl)-8,8-difluoro-10-methyl-11-oxo-1,3,4,7,8,9,10,11-octahydro-2H-pyrido[4',3':3,4]pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

ID: ALA5180342

Chembl Id: CHEMBL5180342

PubChem CID: 145434997

Max Phase: Preclinical

Molecular Formula: C18H17ClF3N5O2

Molecular Weight: 427.81

Names and Identifiers

Canonical SMILES:  CN1CC(F)(F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3

Standard InChI:  InChI=1S/C18H17ClF3N5O2/c1-25-8-18(21,22)9-27-15(16(25)28)11-7-26(5-4-14(11)24-27)17(29)23-10-2-3-13(20)12(19)6-10/h2-3,6H,4-5,7-9H2,1H3,(H,23,29)

Standard InChI Key:  WSZVYOPIQIQKML-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5180342

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 427.81

Molecular Weight (Monoisotopic): 427.1023

AlogP: 2.99

#Rotatable Bonds: 1

Polar Surface Area: 70.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.37

CX Basic pKa: 0.91

CX LogP: 2.04

CX LogD: 2.04

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.76

Np Likeness Score: -1.78

References

1. Kuduk SD, DeRatt LG, Stoops B, Shaffer P, Lam AM, Espiritu C, Vogel R, Lau V, Flores OA, Hartman GD..  (2022)  Diazepinone HBV capsid assembly modulators.,  72  [PMID:35644301] [10.1016/j.bmcl.2022.128823]

Source

Source(1):

• Scientific Literature