| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA471622
Max Phase: Preclinical
Molecular Formula: C26H53NO3
Molecular Weight: 427.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CC(CC(C)C)CC(C)C
Standard InChI: InChI=1S/C26H53NO3/c1-6-7-8-9-10-11-12-13-14-15-16-25(29)24(20-28)27-26(30)19-23(17-21(2)3)18-22(4)5/h21-25,28-29H,6-20H2,1-5H3,(H,27,30)/t24-,25+/m0/s1
Standard InChI Key: ULRKIQBHNAYAMB-LOSJGSFVSA-N
Associated Targets(Human)
SUP-T1 191 Activities
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 |
|---|
Properties
| Molecular Weight: 427.71 | Molecular Weight (Monoisotopic): 427.4025 | AlogP: 6.23 | #Rotatable Bonds: 20 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.94 | CX Basic pKa: | CX LogP: 7.04 | CX LogD: 7.04 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.20 | Np Likeness Score: 0.78 |
References
| 1. Kang JH, Garg H, Sigano DM, Francella N, Blumenthal R, Marquez VE.. (2009) Ceramides: branched alkyl chains in the sphingolipid siblings of diacylglycerol improve biological potency., 17 (4): [PMID:19171486] [10.1016/j.bmc.2009.01.005] |
Source
Source(1):