Rac-N-(2-bromo-3-fluoropyridin-4-yl)-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: ALA5198254

Chembl Id: CHEMBL5198254

PubChem CID: 145435084

Max Phase: Preclinical

Molecular Formula: C17H17BrF2N6O2

Molecular Weight: 455.26

Names and Identifiers

Canonical SMILES:  CN1CC(F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccnc(Br)c1F)CC3

Standard InChI:  InChI=1S/C17H17BrF2N6O2/c1-24-6-9(19)7-26-14(16(24)27)10-8-25(5-3-11(10)23-26)17(28)22-12-2-4-21-15(18)13(12)20/h2,4,9H,3,5-8H2,1H3,(H,21,22,28)

Standard InChI Key:  IHTBZRCYUPWDNB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5198254

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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: 455.26

Molecular Weight (Monoisotopic): 454.0564

AlogP: 2.19

#Rotatable Bonds: 1

Polar Surface Area: 83.36

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.06

CX Basic pKa: 0.97

CX LogP: 0.75

CX LogD: 0.75

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -1.53

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