1,2-bis(4-chlorophenyl)-5-hydroxy-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylic acid cyclohexylamide

Names and Identifiers

Canonical SMILES: O=C(c1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O)C1CCCCC1

Standard InChI: InChI=1S/C22H20Cl2N2O3/c23-15-6-10-17(11-7-15)25-21(28)19(20(27)14-4-2-1-3-5-14)22(29)26(25)18-12-8-16(24)9-13-18/h6-14,28H,1-5H2

Standard InChI Key: ZQFHFAKGVWQWJG-UHFFFAOYSA-N

Parent:

ALA2096734
1,2-Bis(4-chlorophenyl)-4-(cyclohexanecarbonyl)-5-hydroxy-pyrazol-3-one

murB UDP-N-acetylmuramate dehydrogenase (113 Activities)

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

Staphylococcus aureus (210822 Activities)

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

Enterococcus faecalis (29875 Activities)

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

Streptococcus pneumoniae (31063 Activities)

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Escherichia coli (133304 Activities)

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

Staphylococcus epidermidis (22802 Activities)

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

Candida albicans (78123 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: 431.32	Molecular Weight (Monoisotopic): 430.0851	AlogP: 5.40	#Rotatable Bonds: 4
Polar Surface Area: 64.23	Molecular Species: ACID	HBA: 5	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 5.09	CX Basic pKa: ┄	CX LogP: 6.67	CX LogD: 4.38
Aromatic Rings: 3	Heavy Atoms: 29	QED Weighted: 0.56	Np Likeness Score: -0.49

1. Gilbert AM, Failli A, Shumsky J, Yang Y, Severin A, Singh G, Hu W, Keeney D, Petersen PJ, Katz AH.. (2006) Pyrazolidine-3,5-diones and 5-hydroxy-1H-pyrazol-3(2H)-ones, inhibitors of UDP-N-acetylenolpyruvyl glucosamine reductase., 49 (20): [PMID:17004716] [10.1021/jm060499t]
2. Gilbert AM, Failli A, Shumsky J, Yang Y, Severin A, Singh G, Hu W, Keeney D, Petersen PJ, Katz AH.. (2006) Pyrazolidine-3,5-diones and 5-hydroxy-1H-pyrazol-3(2H)-ones, inhibitors of UDP-N-acetylenolpyruvyl glucosamine reductase., 49 (20): [PMID:17004716] [10.1021/jm060499t]
3. Srivastava AK, Pathak VK, Archana, Jaiswala M, Agrawal VK. (2011) QSAR analysis of Mur B inhibitors with antibacterial properties discussing role of physico-chemical parameters, 20 (9): [10.1007/s00044-010-9499-7]

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