US8633196, 14::US8633196, 5

ID: ALA3648893

Chembl Id: CHEMBL3648893

PubChem CID: 49849092

Max Phase: Preclinical

Molecular Formula: C25H31N5O7S2

Molecular Weight: 577.69

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H31N5O7S2/c1-18-15-19(22-5-3-4-6-23(22)27-18)17-37-20-7-9-21(10-8-20)39(35,36)26-16-24(25(31)28-32)29-11-13-30(14-12-29)38(2,33)34/h3-10,15,24,26,32H,11-14,16-17H2,1-2H3,(H,28,31)/t24-/m0/s1

Standard InChI Key:  IVLLKNCAVYHIFI-DEOSSOPVSA-N

Alternative Forms

1. Parent:

   

   ALA3648893

   (2S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-methylsulfonylpiperazin-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: 577.69

Molecular Weight (Monoisotopic): 577.1665

AlogP: 0.85

#Rotatable Bonds: 10

Polar Surface Area: 158.24

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.70

CX Basic pKa: 5.02

CX LogP: 0.13

CX LogD: 0.10

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -1.49

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