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ID: ALA2333179
Max Phase: Preclinical
Molecular Formula: C23H40N2O2
Molecular Weight: 376.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](NC(=O)CCCCCCCCCCCN(C)C)[C@@H](O)c1ccccc1
Standard InChI: InChI=1S/C23H40N2O2/c1-20(23(27)21-16-12-11-13-17-21)24-22(26)18-14-9-7-5-4-6-8-10-15-19-25(2)3/h11-13,16-17,20,23,27H,4-10,14-15,18-19H2,1-3H3,(H,24,26)/t20-,23-/m1/s1
Standard InChI Key: BHASEPQTXPWRLY-NFBKMPQASA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
Neutral ceramidase 95 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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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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: 376.59 | Molecular Weight (Monoisotopic): 376.3090 | AlogP: 4.69 | #Rotatable Bonds: 15 |
| Polar Surface Area: 52.57 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.87 | CX Basic pKa: 9.79 | CX LogP: 4.68 | CX LogD: 2.32 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: -0.30 |
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):