Rac-N-(3-chloro-4-fluorophenyl)-8-methoxy-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: ALA5204115

Chembl Id: CHEMBL5204115

PubChem CID: 145435082

Max Phase: Preclinical

Molecular Formula: C19H21ClFN5O3

Molecular Weight: 421.86

Names and Identifiers

Canonical SMILES:  COC1CN(C)C(=O)c2c3c(nn2C1)CCN(C(=O)Nc1ccc(F)c(Cl)c1)C3

Standard InChI:  InChI=1S/C19H21ClFN5O3/c1-24-8-12(29-2)9-26-17(18(24)27)13-10-25(6-5-16(13)23-26)19(28)22-11-3-4-15(21)14(20)7-11/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,22,28)

Standard InChI Key:  RGXKGGZGHOULPV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5204115

   ---

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: 421.86

Molecular Weight (Monoisotopic): 421.1317

AlogP: 2.37

#Rotatable Bonds: 2

Polar Surface Area: 79.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.37

CX Basic pKa: 0.94

CX LogP: 1.35

CX LogD: 1.35

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.81

Np Likeness Score: -1.62

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