11-(4-methoxyphenyl)-1,4-dimethyl-8-nitro-1,2,3,4,11,11a-hexahydro-10H-benzo[e]pyrazino[2,3-b][1,4]diazepin-10-one

ID: ALA5086104

Chembl Id: CHEMBL5086104

PubChem CID: 166635276

Max Phase: Preclinical

Molecular Formula: C20H21N5O4

Molecular Weight: 395.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N2C(=O)c3cc([N+](=O)[O-])ccc3N=C3C2N(C)CCN3C)cc1

Standard InChI:  InChI=1S/C20H21N5O4/c1-22-10-11-23(2)19-18(22)21-17-9-6-14(25(27)28)12-16(17)20(26)24(19)13-4-7-15(29-3)8-5-13/h4-9,12,19H,10-11H2,1-3H3

Standard InChI Key:  BKEVTUDJHBENND-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5086104

   ---

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: 395.42

Molecular Weight (Monoisotopic): 395.1594

AlogP: 2.50

#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: 3.46

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.59

Np Likeness Score: -0.75

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