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N-(3-(3,4-dichlorophenyl)propyl)-4-hydroxy-1-methyl-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxamide

ID: ALA4207216

Chembl Id: CHEMBL4207216

PubChem CID: 54704622

Max Phase: Preclinical

Molecular Formula: C15H16Cl2N2O3

Molecular Weight: 343.21

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O

Standard InChI: InChI=1S/C15H16Cl2N2O3/c1-19-8-10(13(20)15(19)22)14(21)18-6-2-3-9-4-5-11(16)12(17)7-9/h4-5,7,20H,2-3,6,8H2,1H3,(H,18,21)

Standard InChI Key: KPHQEEFTMCYNAX-UHFFFAOYSA-N

Parent:

ALA4207216
4-Hydroxy-1-methyl-5-oxo-2,5-dihydro-1h-pyrrole-3-carboxylic acid [3-(3,4-dichlorophenyl)-propyl]-amide

LIPG Tchem Endothelial lipase (1021 Activities)

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

LPL Tchem Lipoprotein lipase (101 Activities)

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

LIPC Tchem Hepatic lipase (436 Activities)

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

Mus musculus (284745 Activities)

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

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

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

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

Molecular Weight: 343.21	Molecular Weight (Monoisotopic): 342.0538	AlogP: 2.33	#Rotatable Bonds: 5
Polar Surface Area: 69.64	Molecular Species: NEUTRAL	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.21	CX Basic pKa: ┄	CX LogP: 1.80	CX LogD: 1.80
Aromatic Rings: 1	Heavy Atoms: 22	QED Weighted: 0.81	Np Likeness Score: -0.66

1. Hangeland JJ, Abell LM, Adam LP, Jiang J, Friends TJ, Haque LE, Neels J, Onorato JM, Chen AYA, Taylor DS, Yin X, Harrity TW, Basso MD, Yang R, Sleph PG, Gordon DA, Huang CS, Wexler RR, Finlay HJ, Lawrence RM.. (2018) PK/PD Disconnect Observed with a Reversible Endothelial Lipase Inhibitor., 9 (7): [PMID:30034599] [10.1021/acsmedchemlett.8b00138]

Source(1):