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ID: ALA1092375
Max Phase: Preclinical
Molecular Formula: C18H30ClN3O
Molecular Weight: 303.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCc1ccc(C(=O)N[C@@H](C)C(=N)N)cc1.Cl
Standard InChI: InChI=1S/C18H29N3O.ClH/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)18(22)21-14(2)17(19)20;/h10-14H,3-9H2,1-2H3,(H3,19,20)(H,21,22);1H/t14-;/m0./s1
Standard InChI Key: NYYDHNGRNJQFDH-UQKRIMTDSA-N
Associated Targets(Human)
Sphingosine kinase 1 1990 Activities
Associated Targets(non-human)
Sphingosine kinase 2 214 Activities
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Sphingosine kinase 1 2 Activities
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Sphingosine kinase 2 4 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: 303.45 | Molecular Weight (Monoisotopic): 303.2311 | AlogP: 3.64 | #Rotatable Bonds: 10 |
| Polar Surface Area: 78.97 | Molecular Species: BASE | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.26 | CX LogP: 3.98 | CX LogD: 1.58 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.35 | Np Likeness Score: -0.23 |
References
| 1. Mathews TP, Kennedy AJ, Kharel Y, Kennedy PC, Nicoara O, Sunkara M, Morris AJ, Wamhoff BR, Lynch KR, Macdonald TL.. (2010) Discovery, biological evaluation, and structure-activity relationship of amidine based sphingosine kinase inhibitors., 53 (7): [PMID:20205392] [10.1021/jm901860h] |
Source
Source(1):