SID14739333

ID: ALA1604659

Chembl Id: CHEMBL1604659

PubChem CID: 725331

Max Phase: Preclinical

Molecular Formula: C18H22N2O2

Molecular Weight: 298.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)CNc2ccc(OC(C)C)cc2)cc1

Standard InChI:  InChI=1S/C18H22N2O2/c1-13(2)22-17-10-8-15(9-11-17)19-12-18(21)20-16-6-4-14(3)5-7-16/h4-11,13,19H,12H2,1-3H3,(H,20,21)

Standard InChI Key:  KYELDATUAXEVOY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1604659

   N-(4-methylphenyl)-2-(4-propan-2-yloxyanilino)acetamide

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: 298.39

Molecular Weight (Monoisotopic): 298.1681

AlogP: 3.83

#Rotatable Bonds: 6

Polar Surface Area: 50.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.74

CX Basic pKa: 3.47

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: -1.63

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays