ID: ALA3275398
Chembl Id: CHEMBL3275398
PubChem CID: 90679032
Max Phase: Preclinical
Molecular Formula: C17H22ClNO2
Molecular Weight: 307.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CC[C@H]2CCC[C@@H](OC(=O)c3ccc(Cl)cc3)[C@H]2C1
Standard InChI: InChI=1S/C17H22ClNO2/c1-19-10-9-12-3-2-4-16(15(12)11-19)21-17(20)13-5-7-14(18)8-6-13/h5-8,12,15-16H,2-4,9-11H2,1H3/t12-,15+,16-/m1/s1
Standard InChI Key: BMEIDCBHFLHKTO-UHOFOFEASA-N
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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: Small molecule | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 307.82 | Molecular Weight (Monoisotopic): 307.1339 | AlogP: 3.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.54 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.74 | CX LogP: 3.87 | CX LogD: 1.56 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: 0.14 |
| 1. Mathison IW, Morgan PH.. (1976) Physicochemical and pharmacological studies of some 8-substituted decahydroisoquinolines., 19 (3): [PMID:1255662] [10.1021/jm00225a009] |
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