| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4876663
Max Phase: Preclinical
Molecular Formula: C19H22FNO2
Molecular Weight: 315.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(CC[C@@H](C)N2Cc3cccc(F)c3C2)ccc1O
Standard InChI: InChI=1S/C19H22FNO2/c1-13(6-7-14-8-9-18(22)19(10-14)23-2)21-11-15-4-3-5-17(20)16(15)12-21/h3-5,8-10,13,22H,6-7,11-12H2,1-2H3/t13-/m1/s1
Standard InChI Key: YYNYULNQESTNGR-CYBMUJFWSA-N
Associated Targets(Human)
Sigma intracellular receptor 2 973 Activities
HERG 29587 Activities
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Associated Targets(non-human)
N2a 708 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 315.39 | Molecular Weight (Monoisotopic): 315.1635 | AlogP: 3.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 32.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.28 | CX Basic pKa: 7.51 | CX LogP: 4.22 | CX LogD: 3.86 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.91 | Np Likeness Score: -0.41 |
References
| 1. Rishton GM, Look GC, Ni ZJ, Zhang J, Wang Y, Huang Y, Wu X, Izzo NJ, LaBarbera KM, Limegrover CS, Rehak C, Yurko R, Catalano SM.. (2021) Discovery of Investigational Drug CT1812, an Antagonist of the Sigma-2 Receptor Complex for Alzheimer's Disease., 12 (9.0): [PMID:34531947] [10.1021/acsmedchemlett.1c00048] |
Source
Source(1):