SID851548

ID: ALA1478742

Chembl Id: CHEMBL1478742

PubChem CID: 654122

Max Phase: Preclinical

Molecular Formula: C15H16N4O2S2

Molecular Weight: 348.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(Nc2nc(-c3sc(N)nc3C)cs2)c1

Standard InChI:  InChI=1S/C15H16N4O2S2/c1-8-13(23-14(16)17-8)11-7-22-15(19-11)18-10-6-9(20-2)4-5-12(10)21-3/h4-7H,1-3H3,(H2,16,17)(H,18,19)

Standard InChI Key:  HRKHVNBKAKFINO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1478742

   5-[2-(2,5-Dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine

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: 348.45

Molecular Weight (Monoisotopic): 348.0715

AlogP: 3.92

#Rotatable Bonds: 5

Polar Surface Area: 82.29

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.08

CX Basic pKa: 4.00

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -1.71

References

1. PubChem BioAssay data set, 

2. Piala AT, Akella R, Potts MB, Dudics-Giagnocavo SA, He H, Wei S, White MA, Posner BA, Goldsmith EJ..  (2016)  Discovery of novel TAOK2 inhibitor scaffolds from high-throughput screening.,  26  (16): [PMID:27426302] [10.1016/j.bmcl.2016.07.016]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays