ID: ALA2216785

Max Phase: Preclinical

Molecular Formula: C24H41N3O5

Molecular Weight: 451.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCOc1cccc(OCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C)c1

Standard InChI:  InChI=1S/C24H41N3O5/c1-5-6-7-9-15-31-21-12-11-13-22(18-21)32-16-10-8-14-25-24(30)26-20(17-23(28)29)19-27(2,3)4/h11-13,18,20H,5-10,14-17,19H2,1-4H3,(H2-,25,26,28,29,30)/t20-/m1/s1

Standard InChI Key:  PIIALPQJIBSJRM-HXUWFJFHSA-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: 451.61

Molecular Weight (Monoisotopic): 451.3046

AlogP: 2.32

#Rotatable Bonds: 17

Polar Surface Area: 99.72

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.32

CX Basic pKa:

CX LogP: -1.01

CX LogD: -0.24

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -0.47

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