SID49820883

ID: ALA1894580

Chembl Id: CHEMBL1894580

PubChem CID: 24818185

Max Phase: Preclinical

Molecular Formula: C21H23N3O5S

Molecular Weight: 429.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1

Standard InChI:  InChI=1S/C21H23N3O5S/c1-14-19(15(2)29-24-14)13-28-20-6-4-3-5-18(20)21(25)23-12-11-16-7-9-17(10-8-16)30(22,26)27/h3-10H,11-13H2,1-2H3,(H,23,25)(H2,22,26,27)

Standard InChI Key:  IPNKZNDDUSKIPF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1894580

   2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

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: 429.50

Molecular Weight (Monoisotopic): 429.1358

AlogP: 2.49

#Rotatable Bonds: 8

Polar Surface Area: 124.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.22

CX Basic pKa: 1.41

CX LogP: 1.93

CX LogD: 1.93

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: -1.83

References

1. PubChem BioAssay data set, 

2. He S, Liu Y, Chu X, Li Q, Lyu W, Liu Y, Xing S, Feng F, Liu W, Guo Q, Zhao L, Sun H..  (2022)  Discovery of Novel Aldo-Keto Reductase 1C3 Inhibitors as Chemotherapeutic Potentiators for Cancer Drug Resistance.,  13  (8.0): [PMID:35978698] [10.1021/acsmedchemlett.2c00175]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays