SID4248039

ID: ALA1535453

Chembl Id: CHEMBL1535453

PubChem CID: 3242169

Max Phase: Preclinical

Molecular Formula: C24H28N4O2S

Molecular Weight: 436.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)cc1

Standard InChI:  InChI=1S/C24H28N4O2S/c1-27(2)18-14-12-17(13-15-18)25-22(29)16-31-24-26-21-11-7-6-10-20(21)23(30)28(24)19-8-4-3-5-9-19/h6-7,10-15,19H,3-5,8-9,16H2,1-2H3,(H,25,29)

Standard InChI Key:  CKILCXCVCLCKBM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1535453

   2-[(3-cyclohexyl-4-oxo-3,4-dihydroquinazolin-2-yl)thio]-N-[4-(dimethylamino)phenyl]acetamide

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: 436.58

Molecular Weight (Monoisotopic): 436.1933

AlogP: 4.70

#Rotatable Bonds: 6

Polar Surface Area: 67.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.62

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -1.89

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays