SID49726129

ID: ALA1387554

Chembl Id: CHEMBL1387554

PubChem CID: 3174218

Max Phase: Preclinical

Molecular Formula: C24H27N5O4S

Molecular Weight: 481.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc(C)o2)cc1

Standard InChI:  InChI=1S/C24H27N5O4S/c1-13-7-10-16(11-8-13)29(24(32)21-18(25)19(22(26)30)28-34-21)20(17-12-9-14(2)33-17)23(31)27-15-5-3-4-6-15/h7-12,15,20H,3-6,25H2,1-2H3,(H2,26,30)(H,27,31)

Standard InChI Key:  CTBSWLOTQUKUIK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1387554

   4-amino-5-N-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-methylphenyl)-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: 481.58

Molecular Weight (Monoisotopic): 481.1784

AlogP: 3.48

#Rotatable Bonds: 7

Polar Surface Area: 144.55

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.76

CX Basic pKa: ┄

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -1.78

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays