SID4242252

ID: ALA1407847

Chembl Id: CHEMBL1407847

PubChem CID: 756391

Max Phase: Preclinical

Molecular Formula: C13H10F3N3O3S

Molecular Weight: 345.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)n1

Standard InChI:  InChI=1S/C13H10F3N3O3S/c1-7-6-23-11(17-7)18-10(20)19-13(12(14,15)16)21-8-4-2-3-5-9(8)22-13/h2-6H,1H3,(H2,17,18,19,20)

Standard InChI Key:  OYHQGXSCGIXDJD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1407847

   N-(4-methyl-1,3-thiazol-2-yl)-N'-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

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: 345.30

Molecular Weight (Monoisotopic): 345.0395

AlogP: 3.26

#Rotatable Bonds: 2

Polar Surface Area: 72.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.71

CX Basic pKa: ┄

CX LogP: 3.48

CX LogD: 3.32

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: -1.87

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays