US8633196, 18

ID: ALA3648902

Chembl Id: CHEMBL3648902

PubChem CID: 49847471

Max Phase: Preclinical

Molecular Formula: C31H34FN5O5S

Molecular Weight: 607.71

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H34FN5O5S/c1-22-18-24(28-4-2-3-5-29(28)34-22)21-42-26-10-12-27(13-11-26)43(40,41)33-19-30(31(38)35-39)37-16-14-36(15-17-37)20-23-6-8-25(32)9-7-23/h2-13,18,30,33,39H,14-17,19-21H2,1H3,(H,35,38)/t30-/m0/s1

Standard InChI Key:  UWCNFKCKFSEPKW-PMERELPUSA-N

Alternative Forms

1. Parent:

   

   ALA3648902

   (S)-2-[4-(4-fluorobenzyl)piperazin-1-yl]-N-hydroxy-3-[4-(2-methylquinolin-4-ylmethoxy)benzenesulfonylamino]propionamide

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: 607.71

Molecular Weight (Monoisotopic): 607.2265

AlogP: 3.23

#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: 6.42

CX LogP: 3.27

CX LogD: 3.21

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: -1.51

References

1.  (2014)  Benzenesulfonamide compounds, method for synthesizing same, and use thereof in medicine as well as in cosmetics, 

2.  (2016)  Benzenesulfonamide compounds, method for synthesizing same, and use thereof in medicine as well as in cosmetics, 

Source

Source(1):

• BindingDB Database