SID858170

ID: ALA1533336

Chembl Id: CHEMBL1533336

PubChem CID: 659522

Max Phase: Preclinical

Molecular Formula: C11H10F6N2O2

Molecular Weight: 316.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(NC(=O)Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F

Standard InChI:  InChI=1S/C11H10F6N2O2/c1-9(10(12,13)14,11(15,16)17)19-8(21)18-6-2-4-7(20)5-3-6/h2-5,20H,1H3,(H2,18,19,21)

Standard InChI Key:  CQHCKCAUPXMJRY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1533336

   1-(1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl)-3-(4-hydroxyphenyl)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: 316.20

Molecular Weight (Monoisotopic): 316.0646

AlogP: 3.40

#Rotatable Bonds: 2

Polar Surface Area: 61.36

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.39

CX Basic pKa: ┄

CX LogP: 3.05

CX LogD: 3.04

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.58

Np Likeness Score: -0.77

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays