ID: ALA4549447
Chembl Id: CHEMBL4549447
PubChem CID: 155550459
Max Phase: Preclinical
Molecular Formula: C21H37Cl2N3O2
Molecular Weight: 361.53
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCCCc1ccc(CO[C@H]2C[C@H](CO)N(C(=N)N)C2)cc1.Cl.Cl
Standard InChI: InChI=1S/C21H35N3O2.2ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)16-26-20-13-19(15-25)24(14-20)21(22)23;;/h9-12,19-20,25H,2-8,13-16H2,1H3,(H3,22,23);2*1H/t19-,20+;;/m1../s1
Standard InChI Key: RPTLSFOYUFQPOS-AAYDIPMQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 361.53 | Molecular Weight (Monoisotopic): 361.2729 | AlogP: 3.43 | #Rotatable Bonds: 11 |
| Polar Surface Area: 82.57 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.36 | CX LogP: 3.92 | CX LogD: 1.52 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.32 | Np Likeness Score: 0.31 |
| 1. Perryman MS, Tessier J, Wiher T, O'Donoghue H, McCracken AN, Kim SM, Nguyen DG, Simitian GS, Viana M, Rafelski S, Edinger AL, Hanessian S.. (2016) Effects of stereochemistry, saturation, and hydrocarbon chain length on the ability of synthetic constrained azacyclic sphingolipids to trigger nutrient transporter down-regulation, vacuolation, and cell death., 24 (18): [PMID:27475534] [10.1016/j.bmc.2016.07.038] |
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