Rac-8-fluoro-N-(4-fluoro-3-methylphenyl)-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: ALA5201094

Chembl Id: CHEMBL5201094

PubChem CID: 145435148

Max Phase: Preclinical

Molecular Formula: C19H21F2N5O2

Molecular Weight: 389.41

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(=O)N(C)CC(F)C4)ccc1F

Standard InChI:  InChI=1S/C19H21F2N5O2/c1-11-7-13(3-4-15(11)21)22-19(28)25-6-5-16-14(10-25)17-18(27)24(2)8-12(20)9-26(17)23-16/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,22,28)

Standard InChI Key:  GVIJWCPOWPTBEM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5201094

   ---

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: 389.41

Molecular Weight (Monoisotopic): 389.1663

AlogP: 2.34

#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: 13.69

CX Basic pKa: 0.94

CX LogP: 1.51

CX LogD: 1.51

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.81

Np Likeness Score: -1.80

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