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ID: ALA3765215
Max Phase: Preclinical
Molecular Formula: C15H12ClN5O2
Molecular Weight: 329.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N/C(=N\O)c1ccc(Nc2nnc(-c3ccc(Cl)cc3)o2)cc1
Standard InChI: InChI=1S/C15H12ClN5O2/c16-11-5-1-10(2-6-11)14-19-20-15(23-14)18-12-7-3-9(4-8-12)13(17)21-22/h1-8,22H,(H2,17,21)(H,18,20)
Standard InChI Key: DMZQNPADVDWVBA-UHFFFAOYSA-N
Associated Targets(Human)
Sphingosine kinase 1 1990 Activities
Sphingosine kinase 2 1579 Activities
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HEK293 82097 Activities
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Sphingolipid delta(4)-desaturase DES1 28 Activities
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PC-3 62116 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: 329.75 | Molecular Weight (Monoisotopic): 329.0680 | AlogP: 3.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 109.56 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.23 | CX Basic pKa: 5.61 | CX LogP: 2.62 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.29 | Np Likeness Score: -1.69 |
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):