2-(N-cyclohexyl-2-(5-(3,4-dimethoxyphenyl)-2H-tetrazol-2-yl)acetamido)-N-cyclopentyl-N-methylpropanamide

ID: ALA3427473

Chembl Id: CHEMBL3427473

PubChem CID: 118737844

Max Phase: Preclinical

Molecular Formula: C26H38N6O4

Molecular Weight: 498.63

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)C(C)C(=O)N(C)C3CCCC3)n2)cc1OC

Standard InChI:  InChI=1S/C26H38N6O4/c1-18(26(34)30(2)20-10-8-9-11-20)32(21-12-6-5-7-13-21)24(33)17-31-28-25(27-29-31)19-14-15-22(35-3)23(16-19)36-4/h14-16,18,20-21H,5-13,17H2,1-4H3

Standard InChI Key:  MPEYFDCSLDLQIK-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3427473

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Associated Targets(non-human)

Scarb1 Scavenger receptor class B member 1 (349 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: 498.63Molecular Weight (Monoisotopic): 498.2955AlogP: 3.31#Rotatable Bonds: 9
Polar Surface Area: 102.68Molecular Species: NEUTRALHBA: 8HBD:
#RO5 Violations: HBA (Lipinski): 10HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.70CX LogD: 3.70
Aromatic Rings: 2Heavy Atoms: 36QED Weighted: 0.52Np Likeness Score: -1.42

References

1. Dockendorff C, Faloon PW, Germain A, Yu M, Youngsaye W, Nag PP, Bennion M, Penman M, Nieland TJ, Dandapani S, Perez JR, Munoz B, Palmer MA, Schreiber SL, Krieger M..  (2015)  Discovery of bisamide-heterocycles as inhibitors of scavenger receptor BI (SR-BI)-mediated lipid uptake.,  25  (12): [PMID:25958245] [10.1016/j.bmcl.2015.03.074]

Source