Rac-N-(3-chloro-4-fluorophenyl)-8-(2,2-difluoroethoxy)-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: ALA5207261

Chembl Id: CHEMBL5207261

PubChem CID: 145435143

Max Phase: Preclinical

Molecular Formula: C20H21ClF3N5O3

Molecular Weight: 471.87

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H21ClF3N5O3/c1-27-7-12(32-10-17(23)24)8-29-18(19(27)30)13-9-28(5-4-16(13)26-29)20(31)25-11-2-3-15(22)14(21)6-11/h2-3,6,12,17H,4-5,7-10H2,1H3,(H,25,31)

Standard InChI Key:  QNKREISWIDTCBN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5207261

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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: 471.87

Molecular Weight (Monoisotopic): 471.1285

AlogP: 3.00

#Rotatable Bonds: 4

Polar Surface Area: 79.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.37

CX Basic pKa: 0.94

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.74

Np Likeness Score: -1.72

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