N-(2,6-Diisopropyl-phenyl)-malonamic acid 1-methyl-undecyl ester

ID: ALA422709

Chembl Id: CHEMBL422709

PubChem CID: 11743495

Max Phase: Preclinical

Molecular Formula: C27H45NO3

Molecular Weight: 431.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCC(C)OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C

Standard InChI:  InChI=1S/C27H45NO3/c1-7-8-9-10-11-12-13-14-16-22(6)31-26(30)19-25(29)28-27-23(20(2)3)17-15-18-24(27)21(4)5/h15,17-18,20-22H,7-14,16,19H2,1-6H3,(H,28,29)

Standard InChI Key:  WEYXGSKVXIPDEY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA422709

   N-(2,6-Diisopropyl-phenyl)-malonamic acid 1-methyl-undecyl ester

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: 431.66

Molecular Weight (Monoisotopic): 431.3399

AlogP: 7.72

#Rotatable Bonds: 15

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.71

CX Basic pKa: ┄

CX LogP: 8.59

CX LogD: 8.59

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.18

Np Likeness Score: -0.12

References

1. Sliskovic D, Picard J, Roark W, Essenburg A, Krause B, Minton L, Reindel J, Stanfield R.  (1996)  Inhibitors of acyl-CoA: cholesterol O-acyl transferase (ACAT) as hypocholesterolemic agents. The synthesis and biological activity of a series of malonester amides,  6  (6): [10.1016/0960-894X(96)00098-4]

Source

Source(1):

• Scientific Literature