11-(4-fluorophenyl)-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: ALA5081454

Chembl Id: CHEMBL5081454

PubChem CID: 166627330

Max Phase: Preclinical

Molecular Formula: C19H18FN5O3

Molecular Weight: 383.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(C)C2C1=Nc1ccc([N+](=O)[O-])cc1C(=O)N2c1ccc(F)cc1

Standard InChI:  InChI=1S/C19H18FN5O3/c1-22-9-10-23(2)18-17(22)21-16-8-7-14(25(27)28)11-15(16)19(26)24(18)13-5-3-12(20)4-6-13/h3-8,11,18H,9-10H2,1-2H3

Standard InChI Key:  VXSSEHRWPZGHMQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5081454

   ---

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: 383.38

Molecular Weight (Monoisotopic): 383.1394

AlogP: 2.63

#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: 3.35

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -1.05

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