2-(2-(5-(2-chlorophenyl)-2H-tetrazol-2-yl)-N-cyclohexylacetamido)-N-cyclopentylpropanamide

ID: ALA3427480

Chembl Id: CHEMBL3427480

PubChem CID: 53347946

Max Phase: Preclinical

Molecular Formula: C23H31ClN6O2

Molecular Weight: 458.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccccc2Cl)n1)C1CCCCC1

Standard InChI:  InChI=1S/C23H31ClN6O2/c1-16(23(32)25-17-9-5-6-10-17)30(18-11-3-2-4-12-18)21(31)15-29-27-22(26-28-29)19-13-7-8-14-20(19)24/h7-8,13-14,16-18H,2-6,9-12,15H2,1H3,(H,25,32)

Standard InChI Key:  SMBXTNLZRHYFQI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3427480

   2-[[2-[5-(2-chlorophenyl)tetrazol-2-yl]acetyl]-cyclohexylamino]-N-cyclopentylpropanamide

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

Calculated Properties

Molecular Weight: 458.99

Molecular Weight (Monoisotopic): 458.2197

AlogP: 3.60

#Rotatable Bonds: 7

Polar Surface Area: 93.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.68

Np Likeness Score: -1.86

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

Source(1):

• Scientific Literature