SID502168

ID: ALA2003751

Chembl Id: CHEMBL2003751

PubChem CID: 3000682

Max Phase: Preclinical

Molecular Formula: C18H16N4O3S

Molecular Weight: 368.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C)c(NC(=O)C(=O)Nn2c(S)nc3ccccc3c2=O)c1

Standard InChI:  InChI=1S/C18H16N4O3S/c1-10-7-8-11(2)14(9-10)19-15(23)16(24)21-22-17(25)12-5-3-4-6-13(12)20-18(22)26/h3-9H,1-2H3,(H,19,23)(H,20,26)(H,21,24)

Standard InChI Key:  BRBZRVKHWFYOQC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2003751

   N-(2,5-dimethylphenyl)-N'-(4-oxo-2-thioxo-1H-quinazolin-3-yl)oxamide

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: 368.42

Molecular Weight (Monoisotopic): 368.0943

AlogP: 2.01

#Rotatable Bonds: 2

Polar Surface Area: 93.09

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.34

CX Basic pKa: 2.51

CX LogP: 3.59

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.37

Np Likeness Score: -1.79

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays