ID: ALA5316209
Chembl Id: CHEMBL5316209
Max Phase: Preclinical
Molecular Formula: C15H27IN2
Molecular Weight: 234.39
Associated Items:
Canonical SMILES: C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1.I
Standard InChI: InChI=1S/C15H26N2.HI/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;/h12-15H,1-11H2;1H/t12-,13-,14-,15+;/m0./s1
Standard InChI Key: GNYRFSRGJVIYQB-UMEYXWOPSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 234.39 | Molecular Weight (Monoisotopic): 234.2096 | AlogP: 2.35 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 6.48 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.16 | CX LogP: 2.03 | CX LogD: 0.04 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.63 | Np Likeness Score: 0.61 |
| 1. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP.. (2013) Structure-based identification of OATP1B1/3 inhibitors., 83 (6): [PMID:23571415] [10.1124/mol.112.084152] |
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