| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5194592
Max Phase: Preclinical
Molecular Formula: C34H34ClN5O
Molecular Weight: 564.13
Associated Items:
Representations
Canonical SMILES: CCCCc1nc(C2CCN(Cc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C34H34ClN5O/c1-2-3-4-34-38-33(23-40(34)28-8-12-30(13-9-28)41-29-10-6-27(35)7-11-29)25-15-17-39(18-16-25)22-26-21-37-32-14-5-24(20-36)19-31(26)32/h5-14,19,21,23,25,37H,2-4,15-18,22H2,1H3
Standard InChI Key: OWLMRISRKJELDA-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: 564.13 | Molecular Weight (Monoisotopic): 563.2452 | AlogP: 8.39 | #Rotatable Bonds: 9 |
| 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: 8.63 | CX LogP: 7.85 | CX LogD: 6.59 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.20 | Np Likeness Score: -1.25 |
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):