4-(4-(2-chlorobenzylidene)-2-(4-chlorophenyl)-5-oxo-4,5-dihydro-1H-imidazol-1-yl)benzenesulfonamide

Names and Identifiers

Canonical SMILES: NS(=O)(=O)c1ccc(N2C(=O)/C(=C\c3ccccc3Cl)N=C2c2ccc(Cl)cc2)cc1

Standard InChI: InChI=1S/C22H15Cl2N3O3S/c23-16-7-5-14(6-8-16)21-26-20(13-15-3-1-2-4-19(15)24)22(28)27(21)17-9-11-18(12-10-17)31(25,29)30/h1-13H,(H2,25,29,30)/b20-13+

Standard InChI Key: VWRFFXRMUHACGT-DEDYPNTBSA-N

Molfile:

 
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M  END

Alternative Forms

Parent:

ALA4520818
---

Associated Targets(Human)

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

PTGS1 Cyclooxygenase-1 (5266 Activities)

Discover Target: PTGS1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 472.35	Molecular Weight (Monoisotopic): 471.0211	AlogP: 4.48	#Rotatable Bonds: 4
Polar Surface Area: 92.83	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 10.13	CX Basic pKa: ┄	CX LogP: 4.57	CX LogD: 4.57
Aromatic Rings: 3	Heavy Atoms: 31	QED Weighted: 0.57	Np Likeness Score: -1.60

References

1. Fang WY, Ravindar L, Rakesh KP, Manukumar HM, Shantharam CS, Alharbi NS, Qin HL.. (2019) Synthetic approaches and pharmaceutical applications of chloro-containing molecules for drug discovery: A critical review., 173 [PMID:30995567] [10.1016/j.ejmech.2019.03.063]

Source

Source(1):

Scientific Literature