(3R,8S)-N-(3-cyano-4-fluorophenyl)-8-fluoro-3,10-dimethyl-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: ALA5189589

Chembl Id: CHEMBL5189589

PubChem CID: 145434957

Max Phase: Preclinical

Molecular Formula: C20H20F2N6O2

Molecular Weight: 414.42

Names and Identifiers

Canonical SMILES:  C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(=O)N(C)C[C@H](F)C3

Standard InChI:  InChI=1S/C20H20F2N6O2/c1-11-5-17-15(18-19(29)26(2)8-13(21)9-28(18)25-17)10-27(11)20(30)24-14-3-4-16(22)12(6-14)7-23/h3-4,6,11,13H,5,8-10H2,1-2H3,(H,24,30)/t11-,13+/m1/s1

Standard InChI Key:  OYXAJFWHWOWREF-YPMHNXCESA-N

Alternative Forms

1. Parent:

   

   ALA5189589

   ---

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: 414.42

Molecular Weight (Monoisotopic): 414.1616

AlogP: 2.30

#Rotatable Bonds: 1

Polar Surface Area: 94.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.32

CX Basic pKa: 0.93

CX LogP: 1.27

CX LogD: 1.27

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.77

Np Likeness Score: -1.46

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