SID26725586

ID: ALA1600969

Chembl Id: CHEMBL1600969

PubChem CID: 16745806

Max Phase: Preclinical

Molecular Formula: C19H15F3N4O3S

Molecular Weight: 436.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)c2cnc(N)s2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1

Standard InChI:  InChI=1S/C19H15F3N4O3S/c1-29-14-6-10(5-13(8-14)26-17(28)15-9-24-18(23)30-15)16(27)25-12-4-2-3-11(7-12)19(20,21)22/h2-9H,1H3,(H2,23,24)(H,25,27)(H,26,28)

Standard InChI Key:  HZCWSBQOFBJTKS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1600969

   2-amino-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiazole-5-carboxamide

2. Alternative Forms:

   

   ALA1600969

   2-amino-N-(3-methoxy-5-(3-(trifluoromethyl)phenylcarbamoyl)phenyl)thiazole-5-carboxamide 2,2,2-trifluoroacetate

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: 436.42

Molecular Weight (Monoisotopic): 436.0817

AlogP: 4.26

#Rotatable Bonds: 5

Polar Surface Area: 106.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.50

CX Basic pKa: 3.15

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -1.83

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays