Rac-N-(3-bromo-4-fluorophenyl)-8-fluoro-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: ALA5190770

Chembl Id: CHEMBL5190770

PubChem CID: 145434969

Max Phase: Preclinical

Molecular Formula: C18H18BrF2N5O2

Molecular Weight: 454.28

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H18BrF2N5O2/c1-24-7-10(20)8-26-16(17(24)27)12-9-25(5-4-15(12)23-26)18(28)22-11-2-3-14(21)13(19)6-11/h2-3,6,10H,4-5,7-9H2,1H3,(H,22,28)

Standard InChI Key:  HKVGNSIAARSCKF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5190770

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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: 454.28

Molecular Weight (Monoisotopic): 453.0612

AlogP: 2.80

#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: 13.42

CX Basic pKa: 0.94

CX LogP: 1.77

CX LogD: 1.77

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.72

Np Likeness Score: -1.74

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