(E)-4-chloro-N-((2-(1-(2,4-dichlorobenzyl)-1,4,5,6-tetrahydro-7H-indazol-7-ylidene)ethyl)carbamoyl)benzenesulfonamide

ID: ALA5074870

Chembl Id: CHEMBL5074870

PubChem CID: 146291812

Max Phase: Preclinical

Molecular Formula: C23H21Cl3N4O3S

Molecular Weight: 539.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NC/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C23H21Cl3N4O3S/c24-18-6-8-20(9-7-18)34(32,33)29-23(31)27-11-10-15-2-1-3-16-13-28-30(22(15)16)14-17-4-5-19(25)12-21(17)26/h4-10,12-13H,1-3,11,14H2,(H2,27,29,31)/b15-10+

Standard InChI Key:  SMTOYENNQLJQPQ-XNTDXEJSSA-N

Alternative Forms

1. Parent:

   

   ALA5074870

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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: 539.87

Molecular Weight (Monoisotopic): 538.0400

AlogP: 5.30

#Rotatable Bonds: 6

Polar Surface Area: 93.09

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.34

CX Basic pKa: 1.95

CX LogP: 5.29

CX LogD: 4.53

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -1.43

References

1. Zhu B, Zhang X, Guo L, Rankin M, Bakaj I, Ho G, Lee SP, Norquay L, Macielag M..  (2022)  Discovery and Optimization of 7-Alkylidenyltetrahydroindazole-Based Acylsulfonamide EP3 Antagonists.,  13  (1.0): [PMID:35059130] [10.1021/acsmedchemlett.1c00594]

Source

Source(1):

• Scientific Literature