2-(N-cyclohexyl-2-(5-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-2H-tetrazol-2-yl)acetamido)-N-cyclopentylpropanamide

ID: ALA3427483

Chembl Id: CHEMBL3427483

PubChem CID: 53377445

Max Phase: Preclinical

Molecular Formula: C24H30F2N6O4

Molecular Weight: 504.54

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc3c(c2)OC(F)(F)O3)n1)C1CCCCC1

Standard InChI:  InChI=1S/C24H30F2N6O4/c1-15(23(34)27-17-7-5-6-8-17)32(18-9-3-2-4-10-18)21(33)14-31-29-22(28-30-31)16-11-12-19-20(13-16)36-24(25,26)35-19/h11-13,15,17-18H,2-10,14H2,1H3,(H,27,34)

Standard InChI Key:  GNBATSJGENIVHB-UHFFFAOYSA-N

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: 504.54Molecular Weight (Monoisotopic): 504.2297AlogP: 3.27#Rotatable Bonds: 7
Polar Surface Area: 111.47Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.00CX LogD: 5.00
Aromatic Rings: 2Heavy Atoms: 36QED Weighted: 0.62Np Likeness Score: -1.67

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