Rac-N-(3-chloro-4-fluorophenyl)-10-methyl-8-(methylamino)-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: ALA5208604

Chembl Id: CHEMBL5208604

PubChem CID: 145435129

Max Phase: Preclinical

Molecular Formula: C19H22ClFN6O2

Molecular Weight: 420.88

Names and Identifiers

Canonical SMILES:  CNC1CN(C)C(=O)c2c3c(nn2C1)CCN(C(=O)Nc1ccc(F)c(Cl)c1)C3

Standard InChI:  InChI=1S/C19H22ClFN6O2/c1-22-12-8-25(2)18(28)17-13-10-26(6-5-16(13)24-27(17)9-12)19(29)23-11-3-4-15(21)14(20)7-11/h3-4,7,12,22H,5-6,8-10H2,1-2H3,(H,23,29)

Standard InChI Key:  PWABYJSEGYDOJV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5208604

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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: 420.88

Molecular Weight (Monoisotopic): 420.1477

AlogP: 1.94

#Rotatable Bonds: 2

Polar Surface Area: 82.50

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.37

CX Basic pKa: 8.99

CX LogP: 1.04

CX LogD: -0.55

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.78

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