11-(3-fluoro-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: ALA5084707

Chembl Id: CHEMBL5084707

PubChem CID: 166635223

Max Phase: Preclinical

Molecular Formula: C20H20FN5O4

Molecular Weight: 413.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N2C(=O)c3cc([N+](=O)[O-])ccc3N=C3C2N(C)CCN3C)cc1F

Standard InChI:  InChI=1S/C20H20FN5O4/c1-23-8-9-24(2)19-18(23)22-16-6-4-13(26(28)29)10-14(16)20(27)25(19)12-5-7-17(30-3)15(21)11-12/h4-7,10-11,19H,8-9H2,1-3H3

Standard InChI Key:  ITIBMENSRFHFIY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5084707

   ---

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: 413.41

Molecular Weight (Monoisotopic): 413.1499

AlogP: 2.64

#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: 2.96

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.57

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