Rac-N-(3-chloro-4-fluorophenyl)-8,10-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: ALA5208047

Chembl Id: CHEMBL5208047

PubChem CID: 146670656

Max Phase: Preclinical

Molecular Formula: C19H21ClFN5O2

Molecular Weight: 405.86

Names and Identifiers

Canonical SMILES:  CC1CN(C)C(=O)c2c3c(nn2C1)CCN(C(=O)Nc1ccc(F)c(Cl)c1)C3

Standard InChI:  InChI=1S/C19H21ClFN5O2/c1-11-8-24(2)18(27)17-13-10-25(6-5-16(13)23-26(17)9-11)19(28)22-12-3-4-15(21)14(20)7-12/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,22,28)

Standard InChI Key:  KRPUKWADPQKXQJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5208047

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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: 405.86

Molecular Weight (Monoisotopic): 405.1368

AlogP: 2.99

#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: 13.37

CX Basic pKa: 0.96

CX LogP: 1.88

CX LogD: 1.88

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.79

Np Likeness Score: -1.84

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