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1-(4-(Naphthalen-2-ylmethyl)piperazine-1-carbonyl)-1H-pyrazole-4-carbonitrile

ID: ALA3318605

Chembl Id: CHEMBL3318605

PubChem CID: 118526557

Max Phase: Preclinical

Molecular Formula: C20H19N5O

Molecular Weight: 345.41

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N#Cc1cnn(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1

Standard InChI: InChI=1S/C20H19N5O/c21-12-17-13-22-25(15-17)20(26)24-9-7-23(8-10-24)14-16-5-6-18-3-1-2-4-19(18)11-16/h1-6,11,13,15H,7-10,14H2

Standard InChI Key: WUONWIDYVGZPKC-UHFFFAOYSA-N

Parent:

ALA3318605
1-[4-(Naphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonitrile

Faah Anandamide amidohydrolase (3907 Activities)

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

Faah Anandamide amidohydrolase (476 Activities)

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

Mgll Monoglyceride lipase (234 Activities)

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

Abhd6 Monoacylglycerol lipase ABHD6 (221 Activities)

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

Nceh1 Neutral cholesterol ester hydrolase 1 (53 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: 345.41	Molecular Weight (Monoisotopic): 345.1590	AlogP: 2.69	#Rotatable Bonds: 2
Polar Surface Area: 65.16	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 6.79	CX LogP: 2.13	CX LogD: 2.03
Aromatic Rings: 3	Heavy Atoms: 26	QED Weighted: 0.72	Np Likeness Score: -1.48

1. Otrubova K, Srinivasan V, Boger DL.. (2014) Discovery libraries targeting the major enzyme classes: the serine hydrolases., 24 (16): [PMID:25037918] [10.1016/j.bmcl.2014.06.063]
2. Otrubova K, Chatterjee S, Ghimire S, Cravatt BF, Boger DL.. (2019) N-Acyl pyrazoles: Effective and tunable inhibitors of serine hydrolases., 27 (8): [PMID:30879861] [10.1016/j.bmc.2019.03.020]

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