(S)-3-(1H-Indol-3-yl)-N-(4-(4-methoxyphenyl)thiazol-2-yl)-2-(4-methylphenylsulfonamido)propanamide

ID: ALA4558745

Chembl Id: CHEMBL4558745

PubChem CID: 146673132

Max Phase: Preclinical

Molecular Formula: C28H26N4O4S2

Molecular Weight: 546.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2csc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NS(=O)(=O)c3ccc(C)cc3)n2)cc1

Standard InChI:  InChI=1S/C28H26N4O4S2/c1-18-7-13-22(14-8-18)38(34,35)32-25(15-20-16-29-24-6-4-3-5-23(20)24)27(33)31-28-30-26(17-37-28)19-9-11-21(36-2)12-10-19/h3-14,16-17,25,29,32H,15H2,1-2H3,(H,30,31,33)/t25-/m0/s1

Standard InChI Key:  VLPGAOXBMXGNGM-VWLOTQADSA-N

Alternative Forms

1. Parent:

   

   ALA4558745

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 546.67

Molecular Weight (Monoisotopic): 546.1395

AlogP: 5.14

#Rotatable Bonds: 9

Polar Surface Area: 113.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.75

CX Basic pKa: ┄

CX LogP: 5.77

CX LogD: 5.62

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: -1.43

References

1. Sivaraman A, Kim DG, Bhattarai D, Kim M, Lee HY, Lim S, Kong J, Goo JI, Shim S, Lee S, Suh YG, Choi Y, Kim S, Lee K..  (2020)  Synthesis and Structure-Activity Relationships of Arylsulfonamides as AIMP2-DX2 Inhibitors for the Development of a Novel Anticancer Therapy.,  63  (10): [PMID:32315177] [10.1021/acs.jmedchem.9b01961]

Source

Source(1):

• Scientific Literature