US8633196, 21

ID: ALA3648904

Chembl Id: CHEMBL3648904

PubChem CID: 49847597

Max Phase: Preclinical

Molecular Formula: C32H37N5O5S

Molecular Weight: 603.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(CN2CCN([C@@H](CNS(=O)(=O)c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NO)CC2)cc1

Standard InChI:  InChI=1S/C32H37N5O5S/c1-23-7-9-25(10-8-23)21-36-15-17-37(18-16-36)31(32(38)35-39)20-33-43(40,41)28-13-11-27(12-14-28)42-22-26-19-24(2)34-30-6-4-3-5-29(26)30/h3-14,19,31,33,39H,15-18,20-22H2,1-2H3,(H,35,38)/t31-/m0/s1

Standard InChI Key:  OEKBBQNVZPGHFU-HKBQPEDESA-N

Alternative Forms

1. Parent:

   

   ALA3648904

   (2S)-N-hydroxy-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]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: 603.75

Molecular Weight (Monoisotopic): 603.2515

AlogP: 3.40

#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: 7.05

CX LogP: 3.52

CX LogD: 3.46

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: -1.39

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