ID: ALA122892
Chembl Id: CHEMBL122892
PubChem CID: 11046702
Max Phase: Preclinical
Molecular Formula: C22H37NO3
Molecular Weight: 363.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1
Standard InChI: InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-13-16-22(26)23-20(18-24)17-21(25)19-14-11-10-12-15-19/h10-12,14-15,20-21,24-25H,2-9,13,16-18H2,1H3,(H,23,26)/t20-,21-/m1/s1
Standard InChI Key: YCAKBKAOFSILDC-NHCUHLMSSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 363.54 | Molecular Weight (Monoisotopic): 363.2773 | AlogP: 4.51 | #Rotatable Bonds: 15 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: 0.05 |
| 1. Nakamura Y, Matsubara R, Kitagawa H, Kobayashi S, Kumagai K, Yasuda S, Hanada K.. (2003) Stereoselective synthesis and structure-activity relationship of novel ceramide trafficking inhibitors. (1R,3R)-N-(3-hydroxy-1-hydroxymethyl-3-phenylpropyl)dodecanamide and its analogues., 46 (17): [PMID:12904073] [10.1021/jm0300779] |
| 2. Sakamoto H, Okamoto K, Aoki M, Kato H, Katsume A, Ohta A, Tsukuda T, Shimma N, Aoki Y, Arisawa M, Kohara M, Sudoh M.. (2005) Host sphingolipid biosynthesis as a target for hepatitis C virus therapy., 1 (6): [PMID:16408072] [10.1038/nchembio742] |
| 3. Santos C, Fleury L, Rodriguez F, Markus J, Berkeš D, Daïch A, Ausseil F, Baudoin-Dehoux C, Ballereau S, Génisson Y.. (2015) The CERT antagonist HPA-12: first practical synthesis and individual binding evaluation of the four stereoisomers., 23 (9): [PMID:25818765] [10.1016/j.bmc.2015.03.019] |
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