Rac-8-acetamido-N-(3-chloro-4-fluorophenyl)-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: ALA5175309

Chembl Id: CHEMBL5175309

PubChem CID: 168276929

Max Phase: Preclinical

Molecular Formula: C20H22ClFN6O3

Molecular Weight: 448.89

Names and Identifiers

Canonical SMILES:  CC(=O)NC1CN(C)C(=O)c2c3c(nn2C1)CCN(C(=O)Nc1ccc(F)c(Cl)c1)C3

Standard InChI:  InChI=1S/C20H22ClFN6O3/c1-11(29)23-13-8-26(2)19(30)18-14-10-27(6-5-17(14)25-28(18)9-13)20(31)24-12-3-4-16(22)15(21)7-12/h3-4,7,13H,5-6,8-10H2,1-2H3,(H,23,29)(H,24,31)

Standard InChI Key:  BNISIAJSTIHRSS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5175309

   ---

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: 448.89

Molecular Weight (Monoisotopic): 448.1426

AlogP: 1.86

#Rotatable Bonds: 2

Polar Surface Area: 99.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.36

CX Basic pKa: 0.95

CX LogP: 0.42

CX LogD: 0.42

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.73

Np Likeness Score: -1.73

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