SID16953396

ID: ALA1313978

Chembl Id: CHEMBL1313978

PubChem CID: 2632862

Max Phase: Preclinical

Molecular Formula: C18H20F3N3O3S

Molecular Weight: 415.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)S(=O)(=O)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1

Standard InChI:  InChI=1S/C18H20F3N3O3S/c1-3-24(4-2)28(26,27)16-10-8-14(9-11-16)22-17(25)23-15-7-5-6-13(12-15)18(19,20)21/h5-12H,3-4H2,1-2H3,(H2,22,23,25)

Standard InChI Key:  CZUSITLIFNHQMO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1313978

   1-[4-(Diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]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: 415.44

Molecular Weight (Monoisotopic): 415.1177

AlogP: 4.38

#Rotatable Bonds: 6

Polar Surface Area: 78.51

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.11

CX Basic pKa: ┄

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.74

Np Likeness Score: -2.09

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays