ID: ALA5283022
Chembl Id: CHEMBL5283022
Max Phase: Preclinical
Molecular Formula: C17H35NO3
Molecular Weight: 301.47
Associated Items:
Canonical SMILES: CCCOCCCCCCCCCC[C@@H]1OC[C@@H](N)[C@@H]1O
Standard InChI: InChI=1S/C17H35NO3/c1-2-12-20-13-10-8-6-4-3-5-7-9-11-16-17(19)15(18)14-21-16/h15-17,19H,2-14,18H2,1H3/t15-,16+,17+/m1/s1
Standard InChI Key: YZTVWYPNKDHRGS-IKGGRYGDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 301.47 | Molecular Weight (Monoisotopic): 301.2617 | AlogP: 3.01 | #Rotatable Bonds: 13 |
| Polar Surface Area: 64.71 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.55 | CX Basic pKa: 9.10 | CX LogP: 3.17 | CX LogD: 1.48 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: 0.77 |
| 1. Ding T, Zhi Y, Xie W, Yao Q, Liu B.. (2021) Rational design of SphK inhibitors using crystal structures aided by computer., 213 [PMID:33454547] [10.1016/j.ejmech.2021.113164] |
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