ID: ALA387741
Chembl Id: CHEMBL387741
PubChem CID: 16734988
Max Phase: Preclinical
Molecular Formula: C24H30FIN2O4
Molecular Weight: 556.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(I)ccc1OCCF)CC2
Standard InChI: InChI=1S/C24H30FIN2O4/c1-30-22-13-17-7-11-28(16-18(17)14-23(22)31-2)10-4-3-9-27-24(29)20-15-19(26)5-6-21(20)32-12-8-25/h5-6,13-15H,3-4,7-12,16H2,1-2H3,(H,27,29)
Standard InChI Key: IRFSOVRQSWDTBI-UHFFFAOYSA-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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 556.42 | Molecular Weight (Monoisotopic): 556.1234 | AlogP: 4.23 | #Rotatable Bonds: 11 |
| Polar Surface Area: 60.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.82 | CX Basic pKa: 8.00 | CX LogP: 4.06 | CX LogD: 3.37 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -1.22 |
| 1. Tu Z, Xu J, Jones LA, Li S, Dumstorff C, Vangveravong S, Chen DL, Wheeler KT, Welch MJ, Mach RH.. (2007) Fluorine-18-labeled benzamide analogues for imaging the sigma2 receptor status of solid tumors with positron emission tomography., 50 (14): [PMID:17579383] [10.1021/jm0614883] |
| 2. Bai S, Li S, Xu J, Peng X, Sai K, Chu W, Tu Z, Zeng C, Mach RH.. (2014) Synthesis and structure-activity relationship studies of conformationally flexible tetrahydroisoquinolinyl triazole carboxamide and triazole substituted benzamide analogues as σ2 receptor ligands., 57 (10): [PMID:24821398] [10.1021/jm5001453] |
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