ID: ALA2216774

Max Phase: Preclinical

Molecular Formula: C21H21N3O2S

Molecular Weight: 379.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccccn2)cs1

Standard InChI:  InChI=1S/C21H21N3O2S/c25-20(14-26-16-8-2-1-3-9-16)24-13-7-5-11-19(24)21-23-18(15-27-21)17-10-4-6-12-22-17/h1-4,6,8-10,12,15,19H,5,7,11,13-14H2/t19-/m1/s1

Standard InChI Key:  BOUYMYAAZCWWFQ-LJQANCHMSA-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: 379.49

Molecular Weight (Monoisotopic): 379.1354

AlogP: 4.34

#Rotatable Bonds: 5

Polar Surface Area: 55.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.19

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -1.25

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