ID: ALA5087708

Max Phase: Preclinical

Molecular Formula: C25H29N5O4

Molecular Weight: 463.54

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(N2C(=O)c3cc([N+](=O)[O-])ccc3N=C3C2N(C2CCCCC2)CCN3C)cc1

Standard InChI:  InChI=1S/C25H29N5O4/c1-27-14-15-28(17-6-4-3-5-7-17)24-23(27)26-22-13-10-19(30(32)33)16-21(22)25(31)29(24)18-8-11-20(34-2)12-9-18/h8-13,16-17,24H,3-7,14-15H2,1-2H3

Standard InChI Key:  LUWMLIOCVDQCIE-UHFFFAOYSA-N

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

Properties

Molecular Weight: 463.54

Molecular Weight (Monoisotopic): 463.2220

AlogP: 4.20

#Rotatable Bonds: 4

Polar Surface Area: 91.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.62

CX LogP: 4.12

CX LogD: 4.11

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.50

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