(S)-(4-([1,1'-Biphenyl]-4-yl)-1H-1,2,3-triazol-1-yl)(6-benzyl-3,6-dihydropyridin1(2H)-yl)methanone

ID: ALA4279328

Chembl Id: CHEMBL4279328

PubChem CID: 145980541

Max Phase: Preclinical

Molecular Formula: C27H24N4O

Molecular Weight: 420.52

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(N1CCC=C[C@@H]1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1

Standard InChI:  InChI=1S/C27H24N4O/c32-27(30-18-8-7-13-25(30)19-21-9-3-1-4-10-21)31-20-26(28-29-31)24-16-14-23(15-17-24)22-11-5-2-6-12-22/h1-7,9-17,20,25H,8,18-19H2/t25-/m1/s1

Standard InChI Key:  FKQUPBBZHZMZAO-RUZDIDTESA-N

Alternative Forms

  1. Parent:

    ALA4279328

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Associated Targets(Human)

DAGLA Tchem Sn1-specific diacylglycerol lipase alpha (416 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ABHD6 Tchem Monoacylglycerol lipase ABHD6 (331 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Dagla Sn1-specific diacylglycerol lipase alpha (127 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Abhd6 Monoacylglycerol lipase ABHD6 (221 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 420.52Molecular Weight (Monoisotopic): 420.1950AlogP: 5.45#Rotatable Bonds: 4
Polar Surface Area: 51.02Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.73CX LogD: 5.73
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.41Np Likeness Score: -0.38

References

1. Deng H, van der Wel T, van den Berg RJBHN, van den Nieuwendijk AMCH, Janssen FJ, Baggelaar MP, Overkleeft HS, van der Stelt M..  (2017)  Chiral disubstituted piperidinyl ureas: a class of dual diacylglycerol lipase-α and ABHD6 inhibitors.,  (5): [PMID:30108813] [10.1039/C7MD00029D]
2. Deng H, Li W..  (2020)  Therapeutic potential of targeting α/β-Hydrolase domain-containing 6 (ABHD6).,  198  [PMID:32371333] [10.1016/j.ejmech.2020.112353]

Source