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ID: ALA3764632
Max Phase: Preclinical
Molecular Formula: C15H11ClN4O2
Molecular Weight: 314.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N/C(=N\O)c1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1
Standard InChI: InChI=1S/C15H11ClN4O2/c16-12-7-5-11(6-8-12)15-19-18-14(22-15)10-3-1-9(2-4-10)13(17)20-21/h1-8,21H,(H2,17,20)
Standard InChI Key: KPTJRZCAKXJYHW-UHFFFAOYSA-N
Associated Targets(Human)
Sphingosine kinase 1 1990 Activities
Sphingosine kinase 2 1579 Activities
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Sphingolipid delta(4)-desaturase DES1 28 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: 314.73 | Molecular Weight (Monoisotopic): 314.0571 | AlogP: 3.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.22 | CX Basic pKa: 4.26 | CX LogP: 2.53 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.33 | Np Likeness Score: -1.10 |
References
| 1. Aurelio L, Scullino CV, Pitman MR, Sexton A, Oliver V, Davies L, Rebello RJ, Furic L, Creek DJ, Pitson SM, Flynn BL.. (2016) From Sphingosine Kinase to Dihydroceramide Desaturase: A Structure-Activity Relationship (SAR) Study of the Enzyme Inhibitory and Anticancer Activity of 4-((4-(4-Chlorophenyl)thiazol-2-yl)amino)phenol (SKI-II)., 59 (3): [PMID:26780304] [10.1021/acs.jmedchem.5b01439] |
Source
Source(1):