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

ID: ALA164479

Chembl Id: CHEMBL164479

PubChem CID: 44375361

Max Phase: Preclinical

Molecular Formula: C29H49NO3

Molecular Weight: 459.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC[C@H](C)OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C

Standard InChI:  InChI=1S/C29H49NO3/c1-7-8-9-10-11-12-13-14-15-16-18-24(6)33-28(32)21-27(31)30-29-25(22(2)3)19-17-20-26(29)23(4)5/h17,19-20,22-24H,7-16,18,21H2,1-6H3,(H,30,31)/t24-/m0/s1

Standard InChI Key:  ZAVZXDSKDPYPRI-DEOSSOPVSA-N

Alternative Forms

1. Parent:

   

   ALA164479

   N-(2,6-Diisopropyl-phenyl)-malonamic acid (S)-1-methyl-tridecyl 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: 459.72

Molecular Weight (Monoisotopic): 459.3712

AlogP: 8.50

#Rotatable Bonds: 17

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: 9.48

CX LogD: 9.48

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.14

Np Likeness Score: -0.11

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