SID124753893

ID: ALA2137984

Chembl Id: CHEMBL2137984

PubChem CID: 53299903

Max Phase: Preclinical

Molecular Formula: C22H25N7OS2

Molecular Weight: 467.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)c(-n2cc(-c3ccccc3)nn2)s1

Standard InChI:  InChI=1S/C22H25N7OS2/c1-6-23-20-25-16(17-13(2)24-21(31-17)26-19(30)22(3,4)5)18(32-20)29-12-15(27-28-29)14-10-8-7-9-11-14/h7-12H,6H2,1-5H3,(H,23,25)(H,24,26,30)

Standard InChI Key:  ZBEGUWVJHMOTRQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2137984

   N-[5-[2-(ethylamino)-5-(4-phenyl-1-triazolyl)-4-thiazolyl]-4-methyl-2-thiazolyl]-2,2-dimethylpropanamide

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: 467.62

Molecular Weight (Monoisotopic): 467.1562

AlogP: 5.24

#Rotatable Bonds: 6

Polar Surface Area: 97.62

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.86

CX Basic pKa: 2.21

CX LogP: 5.59

CX LogD: 5.47

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -1.70

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays