SID24817045

ID: ALA1346018

Chembl Id: CHEMBL1346018

PubChem CID: 3173326

Max Phase: Preclinical

Molecular Formula: C24H27N5O4S2

Molecular Weight: 513.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2cccs2)c1

Standard InChI:  InChI=1S/C24H27N5O4S2/c1-13-7-8-14(2)16(11-13)29(24(32)21-18(25)19(22(26)30)28-35-21)20(17-6-4-10-34-17)23(31)27-12-15-5-3-9-33-15/h4,6-8,10-11,15,20H,3,5,9,12,25H2,1-2H3,(H2,26,30)(H,27,31)

Standard InChI Key:  WPXSJEKAEPOHKN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1346018

   4-amino-5-N-(2,5-dimethylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide

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: 513.65

Molecular Weight (Monoisotopic): 513.1504

AlogP: 3.19

#Rotatable Bonds: 8

Polar Surface Area: 140.64

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.76

CX Basic pKa: ┄

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -1.96

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays