| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2333181
Max Phase: Preclinical
Molecular Formula: C23H36N2O5
Molecular Weight: 420.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C23H36N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(27)24-21(18-26)23(28)19-14-16-20(17-15-19)25(29)30/h14-17,21,26H,2-13,18H2,1H3,(H,24,27)/t21-/m1/s1
Standard InChI Key: YDINMGFTCHALKO-OAQYLSRUSA-N
Associated Targets(Human)
Neutral ceramidase 95 Activities
Acid ceramidase 411 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 420.55 | Molecular Weight (Monoisotopic): 420.2624 | AlogP: 4.96 | #Rotatable Bonds: 17 |
| Polar Surface Area: 109.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.95 | CX Basic pKa: | CX LogP: 5.48 | CX LogD: 5.48 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.16 | Np Likeness Score: -0.32 |
References
| 1. Bhabak KP, Kleuser B, Huwiler A, Arenz C.. (2013) Effective inhibition of acid and neutral ceramidases by novel B-13 and LCL-464 analogues., 21 (4): [PMID:23312611] [10.1016/j.bmc.2012.12.014] |
Source
Source(1):