ID: ALA166973

Max Phase: Preclinical

Molecular Formula: C21H45NO2

Molecular Weight: 343.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCC[C@H](N)[C@H](O)CO

Standard InChI:  InChI=1S/C21H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)21(24)19-23/h20-21,23-24H,2-19,22H2,1H3/t20-,21+/m0/s1

Standard InChI Key:  KTJHXKWNUDUKPY-LEWJYISDSA-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: 343.60

Molecular Weight (Monoisotopic): 343.3450

AlogP: 5.32

#Rotatable Bonds: 19

Polar Surface Area: 66.48

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.78

CX Basic pKa: 9.51

CX LogP: 6.11

CX LogD: 4.04

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.28

Np Likeness Score: 0.73

References

1. Padrón JM, Martin VS, Hadjipavlou-Litina D, Noula C, Constantinou-Kokotou V, Peters GJ, Kokotos G..  (1999)  Synthesis, in vitro cytotoxicity and in vivo anti-inflammatory activity of long chain 3-amino-1,2-diols.,  9  (6): [PMID:10206543] [10.1016/s0960-894x(99)00084-0]

Source

Source(1):

• Scientific Literature