SID24400836

ID: ALA1370741

Chembl Id: CHEMBL1370741

PubChem CID: 16022451

Max Phase: Preclinical

Molecular Formula: C26H23FN2O4S

Molecular Weight: 478.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4ccccc4F)cc3)oc2C)cc1

Standard InChI:  InChI=1S/C26H23FN2O4S/c1-17-7-13-22(14-8-17)34(31,32)16-24-18(2)33-26(29-24)20-11-9-19(10-12-20)25(30)28-15-21-5-3-4-6-23(21)27/h3-14H,15-16H2,1-2H3,(H,28,30)

Standard InChI Key:  PJKYPIXFGUOIOG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1370741

   N-[(2-Fluorophenyl)methyl]-4-{5-methyl-4-[(4-methylbenzenesulfonyl)methyl]-1,3-oxazol-2-YL}benzamide

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: 478.55

Molecular Weight (Monoisotopic): 478.1363

AlogP: 5.00

#Rotatable Bonds: 7

Polar Surface Area: 89.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.93

CX Basic pKa: 0.43

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -2.01

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays