2-(N-cyclohexyl-2-(2-(3,4-dimethoxyphenyl)thiazol-4-yl)acetamido)-N-cyclopentylpropanamide

ID: ALA3427477

Chembl Id: CHEMBL3427477

PubChem CID: 53377453

Max Phase: Preclinical

Molecular Formula: C27H37N3O4S

Molecular Weight: 499.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc(CC(=O)N(C3CCCCC3)C(C)C(=O)NC3CCCC3)cs2)cc1OC

Standard InChI:  InChI=1S/C27H37N3O4S/c1-18(26(32)28-20-9-7-8-10-20)30(22-11-5-4-6-12-22)25(31)16-21-17-35-27(29-21)19-13-14-23(33-2)24(15-19)34-3/h13-15,17-18,20,22H,4-12,16H2,1-3H3,(H,28,32)

Standard InChI Key:  OJUHJIJXTYONBF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3427477

   2-[cyclohexyl-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-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: 499.68

Molecular Weight (Monoisotopic): 499.2505

AlogP: 4.98

#Rotatable Bonds: 9

Polar Surface Area: 80.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.06

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.53

Np Likeness Score: -1.37

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