SID14746404

ID: ALA1990545

Chembl Id: CHEMBL1990545

PubChem CID: 5346926

Max Phase: Preclinical

Molecular Formula: C20H15N5O3

Molecular Weight: 373.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc(N/N=C\c3ccc([N+](=O)[O-])o3)nc(-c3ccccc3)c2c1

Standard InChI:  InChI=1S/C20H15N5O3/c1-13-7-9-17-16(11-13)19(14-5-3-2-4-6-14)23-20(22-17)24-21-12-15-8-10-18(28-15)25(26)27/h2-12H,1H3,(H,22,23,24)/b21-12-

Standard InChI Key:  HMJTZZLVDMCYCC-MTJSOVHGSA-N

Alternative Forms

1. Parent:

   

   ALA1990545

   6-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-phenylquinazolin-2-amine

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: 373.37

Molecular Weight (Monoisotopic): 373.1175

AlogP: 4.55

#Rotatable Bonds: 5

Polar Surface Area: 106.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.15

CX Basic pKa: 2.04

CX LogP: 5.57

CX LogD: 5.56

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.31

Np Likeness Score: -1.75

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays