ID: ALA2216777

Max Phase: Preclinical

Molecular Formula: C26H26N2O6S

Molecular Weight: 494.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21

Standard InChI:  InChI=1S/C26H26N2O6S/c1-17-5-12-23(34-2)24(14-17)35(32,33)28-13-3-4-19-8-9-20(16-22(19)28)26(31)27-21-10-6-18(7-11-21)15-25(29)30/h5-12,14,16H,3-4,13,15H2,1-2H3,(H,27,31)(H,29,30)

Standard InChI Key:  SQOXYOBZJLLXKB-UHFFFAOYSA-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: 494.57

Molecular Weight (Monoisotopic): 494.1512

AlogP: 4.02

#Rotatable Bonds: 7

Polar Surface Area: 113.01

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.71

CX Basic pKa:

CX LogP: 4.25

CX LogD: 0.95

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.51

Np Likeness Score: -1.46

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]

2. Roche carnitine palmitoyltransferase modulator screening data (supplementary data associated with the publication CHEMBL2216752).,  [10.6019/CHEMBL3431459]

Source

Source(2):

• Scientific Literature
• Deposited Supplementary Bioactivity Data