SID14728749

ID: ALA1550026

Chembl Id: CHEMBL1550026

PubChem CID: 6098115

Max Phase: Preclinical

Molecular Formula: C25H31F3N2O4S

Molecular Weight: 512.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(C(F)(F)F)cc3)C(C)C)CC2)cc1

Standard InChI:  InChI=1S/C25H31F3N2O4S/c1-18(2)23(17-34-16-20-6-8-21(9-7-20)25(26,27)28)30-15-14-29(13-12-24(30)31)35(32,33)22-10-4-19(3)5-11-22/h4-11,18,23H,12-17H2,1-3H3

Standard InChI Key:  IOJMGRLKMSSKAC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1550026

   1-(4-Methylphenyl)sulfonyl-4-[3-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one

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: 512.59

Molecular Weight (Monoisotopic): 512.1957

AlogP: 4.48

#Rotatable Bonds: 8

Polar Surface Area: 66.92

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.52

Np Likeness Score: -1.47

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays