Rac-N-(3-chloro-4-fluorophenyl)-8-(dimethylamino)-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: ALA5179603

Chembl Id: CHEMBL5179603

PubChem CID: 145434867

Max Phase: Preclinical

Molecular Formula: C20H24ClFN6O2

Molecular Weight: 434.90

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H24ClFN6O2/c1-25(2)13-9-26(3)19(29)18-14-11-27(7-6-17(14)24-28(18)10-13)20(30)23-12-4-5-16(22)15(21)8-12/h4-5,8,13H,6-7,9-11H2,1-3H3,(H,23,30)

Standard InChI Key:  PTJUBLRWFKWEAP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5179603

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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: 434.90

Molecular Weight (Monoisotopic): 434.1633

AlogP: 2.28

#Rotatable Bonds: 2

Polar Surface Area: 73.71

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: 7.89

CX LogP: 1.42

CX LogD: 0.81

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.79

Np Likeness Score: -1.85

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