| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2441553
Max Phase: Preclinical
Molecular Formula: C20H34ClNO2
Molecular Weight: 319.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCc1ccc(CO[C@H]2CN[C@@H](CO)C2)cc1.Cl
Standard InChI: InChI=1S/C20H33NO2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)16-23-20-13-19(15-22)21-14-20;/h9-12,19-22H,2-8,13-16H2,1H3;1H/t19-,20-;/m1./s1
Standard InChI Key: ICGWLOCGXMULOL-GZJHNZOKSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
BV-173 173 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: 319.49 | Molecular Weight (Monoisotopic): 319.2511 | AlogP: 3.83 | #Rotatable Bonds: 11 |
| Polar Surface Area: 41.49 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.97 | CX LogP: 4.43 | CX LogD: 1.94 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: 0.79 |
References
| 1. Fransson R, McCracken AN, Chen B, McMonigle RJ, Edinger AL, Hanessian S.. (2013) Design, Synthesis, and Anti-leukemic Activity of Stereochemically Defined Constrained Analogs of FTY720 (Gilenya)., 4 (10): [PMID:24273632] [10.1021/ml4002425] |
Source
Source(1):