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

ID: ALA5079242

PubChem CID: 166628483

Max Phase: Preclinical

Molecular Formula: C32H29N5O4

Molecular Weight: 547.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N2C(=O)c3cc([N+](=O)[O-])ccc3N=C3C2N(Cc2ccccc2)CCN3Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C32H29N5O4/c1-41-27-15-12-25(13-16-27)36-31-30(33-29-17-14-26(37(39)40)20-28(29)32(36)38)34(21-23-8-4-2-5-9-23)18-19-35(31)22-24-10-6-3-7-11-24/h2-17,20,31H,18-19,21-22H2,1H3

Standard InChI Key:  JGKBGIWGEMVQHV-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  16   1  18  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5079242

   ---

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: 547.62

Molecular Weight (Monoisotopic): 547.2220

AlogP: 5.64

#Rotatable Bonds: 7

Polar Surface Area: 91.52

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.06

CX LogP: 5.77

CX LogD: 5.77

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -0.85

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