| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5191418
Max Phase: Preclinical
Molecular Formula: C35H36ClN5O
Molecular Weight: 578.16
Associated Items:
Representations
Canonical SMILES: CCc1nc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C35H36ClN5O/c1-2-35-39-34(24-41(35)29-9-13-31(14-10-29)42-30-11-7-28(36)8-12-30)26-16-19-40(20-17-26)18-4-3-5-27-23-38-33-15-6-25(22-37)21-32(27)33/h6-15,21,23-24,26,38H,2-5,16-20H2,1H3
Standard InChI Key: UNGCJSVLAMOZAY-UHFFFAOYSA-N
Associated Targets(Human)
AGER Tchem Advanced glycosylation end product-specific receptor (291 Activities)
SLC6A4 Tclin Serotonin transporter (12625 Activities)
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SH-SY5Y (11521 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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Molecule Features
| 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 |
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: 578.16 | Molecular Weight (Monoisotopic): 577.2608 | AlogP: 8.44 | #Rotatable Bonds: 10 |
| Polar Surface Area: 69.87 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.53 | CX LogP: 8.14 | CX LogD: 6.01 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.17 | Np Likeness Score: -1.18 |
References
| 1. Zhang C, Wang L, Xu Y, Huang Y, Huang J, Zhu J, Wang W, Li W, Sun A, Li X, Zhang H, Li J.. (2022) Discovery of novel dual RAGE/SERT inhibitors for the potential treatment of the comorbidity of Alzheimer's disease and depression., 236 [PMID:35430560] [10.1016/j.ejmech.2022.114347] |
Source
Source(1):