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ID: ALA2216776
Max Phase: Preclinical
Molecular Formula: C21H16F3N3OS
Molecular Weight: 415.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1cccs1)c1nn(Cc2cccc(C(F)(F)F)c2)c2ccccc12
Standard InChI: InChI=1S/C21H16F3N3OS/c22-21(23,24)15-6-3-5-14(11-15)13-27-18-9-2-1-8-17(18)19(26-27)20(28)25-12-16-7-4-10-29-16/h1-11H,12-13H2,(H,25,28)
Standard InChI Key: QWCISSBITHUYGR-UHFFFAOYSA-N
Associated Targets(Human)
KB 17409 Activities
Carnitine O-palmitoyltransferase 1, muscle isoform 497 Activities
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Carnitine O-palmitoyltransferase 1, liver isoform 507 Activities
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Associated Targets(non-human)
Carnitine palmitoyltransferase 1B 51 Activities
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Carnitine palmitoyltransferase 2 485 Activities
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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 |
Drug Indications
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Mechanisms of Action
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Properties
| Molecular Weight: 415.44 | Molecular Weight (Monoisotopic): 415.0966 | AlogP: 5.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -2.45 |
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):