ID: ALA2368401
Max Phase: Preclinical
Molecular Formula: C17H23NO
Molecular Weight: 257.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
Standard InChI: InChI=1S/C17H23NO/c1-4-8-18-9-7-17(3)12(2)16(18)10-13-5-6-14(19)11-15(13)17/h4-6,11-12,16,19H,1,7-10H2,2-3H3/t12-,16?,17-/m1/s1
Standard InChI Key: LGQCVMYAEFTEFN-SCWIMFDPSA-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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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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: 257.38 | Molecular Weight (Monoisotopic): 257.1780 | AlogP: 3.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.35 | CX Basic pKa: 9.32 | CX LogP: 3.36 | CX LogD: 1.67 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.82 | Np Likeness Score: 1.56 |
| 1. Laggner C, Schieferer C, Fiechtner B, Poles G, Hoffmann RD, Glossmann H, Langer T, Moebius FF.. (2005) Discovery of high-affinity ligands of sigma1 receptor, ERG2, and emopamil binding protein by pharmacophore modeling and virtual screening., 48 (15): [PMID:16033255] [10.1021/jm049073+] |
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