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

ID: ALA5080159

Chembl Id: CHEMBL5080159

PubChem CID: 166628531

Max Phase: Preclinical

Molecular Formula: C19H19N5O3

Molecular Weight: 365.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(C)C2C1=Nc1ccc([N+](=O)[O-])cc1C(=O)N2c1ccccc1

Standard InChI:  InChI=1S/C19H19N5O3/c1-21-10-11-22(2)18-17(21)20-16-9-8-14(24(26)27)12-15(16)19(25)23(18)13-6-4-3-5-7-13/h3-9,12,18H,10-11H2,1-2H3

Standard InChI Key:  ARJDUYBHEGZZNP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5080159

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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: 365.39

Molecular Weight (Monoisotopic): 365.1488

AlogP: 2.49

#Rotatable Bonds: 2

Polar Surface Area: 82.29

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.59

CX LogP: 2.47

CX LogD: 2.47

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -0.81

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