ID: ALA104161

Max Phase: Preclinical

Molecular Formula: C23H44N2O4

Molecular Weight: 412.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=O)NC[C@@H]1C[N+](C)(C)C[C@@H](CC(=O)[O-])O1

Standard InChI:  InChI=1S/C23H44N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(26)24-17-21-19-25(2,3)18-20(29-21)16-23(27)28/h20-21H,4-19H2,1-3H3,(H-,24,26,27,28)/t20-,21-/m1/s1

Standard InChI Key:  QUNFMKOUBKXILS-NHCUHLMSSA-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: 412.62

Molecular Weight (Monoisotopic): 412.3301

AlogP: 2.79

#Rotatable Bonds: 16

Polar Surface Area: 78.46

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.04

CX Basic pKa:

CX LogP: 0.26

CX LogD: 1.03

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.31

Np Likeness Score: 0.10

References

1. Savle PS, Pande SV, Lee TS, Gandour RD..  (1999)  Stereoisomeric acylamidomorpholinium carnitine analogues: selective inhibitors of carnitine palmitoyltransferase I and II.,  9  (21): [PMID:10560732] [10.1016/s0960-894x(99)00543-0]

Source

Source(1):

• Scientific Literature