SID22409901

ID: ALA1485942

Chembl Id: CHEMBL1485942

PubChem CID: 2481311

Max Phase: Preclinical

Molecular Formula: C25H26N2O5S2

Molecular Weight: 498.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1

Standard InChI:  InChI=1S/C25H26N2O5S2/c1-18(2)24(27-34(30,31)20-13-7-4-8-14-20)25(29)32-17-23(28)26-21-15-9-10-16-22(21)33-19-11-5-3-6-12-19/h3-16,18,24,27H,17H2,1-2H3,(H,26,28)/t24-/m0/s1

Standard InChI Key:  BCULEMHKRNILCL-DEOSSOPVSA-N

Alternative Forms

1. Parent:

   

   ALA1485942

   [2-oxo-2-(2-phenylsulfanylanilino)ethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate

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: 498.63

Molecular Weight (Monoisotopic): 498.1283

AlogP: 4.32

#Rotatable Bonds: 10

Polar Surface Area: 101.57

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.14

CX Basic pKa: ┄

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -1.58

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays