US9365529, 20

ID: ALA3959985

Chembl Id: CHEMBL3959985

PubChem CID: 49847474

Max Phase: Preclinical

Molecular Formula: C32H34F3N5O5S

Molecular Weight: 657.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc2)c2ccccc2n1

Standard InChI:  InChI=1S/C32H34F3N5O5S/c1-22-18-24(28-4-2-3-5-29(28)37-22)21-45-26-10-12-27(13-11-26)46(43,44)36-19-30(31(41)38-42)40-16-14-39(15-17-40)20-23-6-8-25(9-7-23)32(33,34)35/h2-13,18,30,36,42H,14-17,19-21H2,1H3,(H,38,41)/t30-/m0/s1

Standard InChI Key:  JCBLZSWVZUEGKV-PMERELPUSA-N

Alternative Forms

1. Parent:

   

   ALA3959985

   (2S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide

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: 657.72

Molecular Weight (Monoisotopic): 657.2233

AlogP: 4.11

#Rotatable Bonds: 11

Polar Surface Area: 124.10

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.71

CX Basic pKa: 6.79

CX LogP: 3.90

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.16

Np Likeness Score: -1.44

References

1.  (2016)  Benzenesulfonamide compounds, method for synthesizing same, and use thereof in medicine as well as in cosmetics, 

Source

Source(1):

• BindingDB Database