ID: ALA3984778

Max Phase: Preclinical

Molecular Formula: C21H40N2O3

Molecular Weight: 368.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCC(C/C=C\CCCCCCCC(=O)OC)NC(=O)CN

Standard InChI:  InChI=1S/C21H40N2O3/c1-3-4-5-12-15-19(23-20(24)18-22)16-13-10-8-6-7-9-11-14-17-21(25)26-2/h10,13,19H,3-9,11-12,14-18,22H2,1-2H3,(H,23,24)/b13-10-

Standard InChI Key:  NZEKJBWMRJXDTD-RAXLEYEMSA-N

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

Properties

Molecular Weight: 368.56

Molecular Weight (Monoisotopic): 368.3039

AlogP: 4.25

#Rotatable Bonds: 17

Polar Surface Area: 81.42

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.14

CX LogP: 4.33

CX LogD: 3.52

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.23

Np Likeness Score: 0.80

References

1. Mohini Y, Prasad RB, Karuna MS, Poornachandra Y, Ganesh Kumar C..  (2016)  Synthesis and biological evaluation of ricinoleic acid-based lipoamino acid derivatives.,  26  (21): [PMID:27707604] [10.1016/j.bmcl.2016.09.063]

Source

Source(1):

• Scientific Literature