ID: ALA1231507

Max Phase: Preclinical

Molecular Formula: C23H46N2O3

Molecular Weight: 398.63

Molecule Type: Small molecule

Representations

Synonyms (1): Palmitoylaminocarnitine
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C

Standard InChI:  InChI=1S/C23H46N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)24-21(19-23(27)28)20-25(2,3)4/h21H,5-20H2,1-4H3,(H-,24,26,27,28)/t21-/m1/s1

Standard InChI Key:  IUBZDMWVMKIBIS-OAQYLSRUSA-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: 398.63

Molecular Weight (Monoisotopic): 398.3508

AlogP: 3.80

#Rotatable Bonds: 19

Polar Surface Area: 69.23

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.37

CX Basic pKa:

CX LogP: 1.30

CX LogD: 2.07

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.27

Np Likeness Score: 0.05

References

1. Ceccarelli SM, Chomienne O, Gubler M, Arduini A..  (2011)  Carnitine palmitoyltransferase (CPT) modulators: a medicinal chemistry perspective on 35 years of research.,  54  (9): [PMID:21504156] [10.1021/jm100809g]

Source

Source(1):

• Scientific Literature