(6aR,10aR,11aR)-12-(4-methoxyphenyl)-6,11-dimethyl-2-nitro-6,6a,7,8,9,10,10a,11,11a,12-decahydro-13H-benzo[5,6][1,4]diazepino[2,3-b]quinoxalin-13-one

ID: ALA5081936

Chembl Id: CHEMBL5081936

PubChem CID: 166629540

Max Phase: Preclinical

Molecular Formula: C24H27N5O4

Molecular Weight: 449.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N2C(=O)c3cc([N+](=O)[O-])ccc3N=C3[C@@H]2N(C)[C@@H]2CCCC[C@H]2N3C)cc1

Standard InChI:  InChI=1S/C24H27N5O4/c1-26-20-6-4-5-7-21(20)27(2)23-22(26)25-19-13-10-16(29(31)32)14-18(19)24(30)28(23)15-8-11-17(33-3)12-9-15/h8-14,20-21,23H,4-7H2,1-3H3/t20-,21-,23-/m1/s1

Standard InChI Key:  PXCGPNWHOCOIOC-MQSCRBSSSA-N

Alternative Forms

1. Parent:

   

   ALA5081936

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 449.51

Molecular Weight (Monoisotopic): 449.2063

AlogP: 3.81

#Rotatable Bonds: 3

Polar Surface Area: 91.52

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.40

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -0.52

References

1. Ryan MC, Kim E, Cao X, Reichard W, Ogorek TJ, Das P, Jonsson CB, Baudry J, Chung D, Golden JE..  (2022)  Piperazinobenzodiazepinones: New Encephalitic Alphavirus Inhibitors via Ring Expansion of 2-Dichloromethylquinazolinones.,  13  (4.0): [PMID:35450382] [10.1021/acsmedchemlett.1c00539]

Source

Source(1):

• Scientific Literature