SID56317152

ID: ALA1886050

Chembl Id: CHEMBL1886050

PubChem CID: 24357625

Max Phase: Preclinical

Molecular Formula: C23H25N3O4S2

Molecular Weight: 471.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(-n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc3ccccc3c2=O)c1C

Standard InChI:  InChI=1S/C23H25N3O4S2/c1-15-7-6-10-20(16(15)2)26-22(28)18-8-4-5-9-19(18)24-23(26)31-13-21(27)25(3)17-11-12-32(29,30)14-17/h4-10,17H,11-14H2,1-3H3

Standard InChI Key:  XBOYVLKVSRNCGE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1886050

   2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

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: 471.60

Molecular Weight (Monoisotopic): 471.1286

AlogP: 2.74

#Rotatable Bonds: 5

Polar Surface Area: 89.34

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -2.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays