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Compounds
ALA1903566

SID99445338

ID: ALA1903566

Chembl Id: CHEMBL1903566

Cas Number: 2205032-89-7

PubChem CID: 56593118

Max Phase: Preclinical

Molecular Formula: C25H30N4O2

Molecular Weight: 418.54

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)(C)C1CCN(C(=O)n2ncc(C(O)(c3ccccc3)c3ccccc3)n2)CC1

Standard InChI: InChI=1S/C25H30N4O2/c1-24(2,3)19-14-16-28(17-15-19)23(30)29-26-18-22(27-29)25(31,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,31H,14-17H2,1-3H3

Standard InChI Key: LPTMHNPBMQCQPG-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1903566
(4-Tert-butylpiperidin-1-yl)-[4-[hydroxy(diphenyl)methyl]triazol-2-yl]methanone

Associated Targets(Human)

ABHD11 Tbio Alpha/beta hydrolase domain-containing protein 11 (4 Activities)

Discover Target: ABHD11

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

LYPLA2 Tchem Acyl-protein thioesterase 2 (25 Activities)

Discover Target: LYPLA2

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

LYPLA1 Tchem Acyl-protein thioesterase 1 (16 Activities)

Discover Target: LYPLA1

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

Associated Targets(non-human)

Abhd11 Abhydrolase domain-containing protein 11 (10 Activities)

Discover Target: Abhd11

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: Small molecule	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: 418.54	Molecular Weight (Monoisotopic): 418.2369	AlogP: 4.29	#Rotatable Bonds: 3
Polar Surface Area: 71.25	Molecular Species: NEUTRAL	HBA: 5	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.75	CX Basic pKa: ┄	CX LogP: 4.16	CX LogD: 4.16
Aromatic Rings: 3	Heavy Atoms: 31	QED Weighted: 0.69	Np Likeness Score: -0.68

References

1. PubChem BioAssay data set,
2. Davda D, Martin BR.. (2014) Acyl protein thioesterase inhibitors as probes of dynamic S-palmitoylation., 5 (3): [PMID:25558349] [10.1039/c3md00333g]

Source

Source(2):