SID22402658

ID: ALA1511879

Chembl Id: CHEMBL1511879

PubChem CID: 5048960

Max Phase: Preclinical

Molecular Formula: C18H13N3O5

Molecular Weight: 351.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2NC(c2ccc(-c3cccc([N+](=O)[O-])c3)o2)N1O

Standard InChI:  InChI=1S/C18H13N3O5/c22-18-13-6-1-2-7-14(13)19-17(20(18)23)16-9-8-15(26-16)11-4-3-5-12(10-11)21(24)25/h1-10,17,19,23H

Standard InChI Key:  QXURFQSYEYFVLP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1511879

   3-Hydroxy-2-[5-(3-nitrophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 351.32

Molecular Weight (Monoisotopic): 351.0855

AlogP: 3.81

#Rotatable Bonds: 3

Polar Surface Area: 108.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.14

CX Basic pKa: ┄

CX LogP: 3.61

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.42

Np Likeness Score: -0.93

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays