| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5175011
Max Phase: Preclinical
Molecular Formula: C37H38ClN5O
Molecular Weight: 604.20
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2[nH]cc(CCCCN3CCC(c4cn(-c5ccc(Oc6ccc(Cl)cc6)cc5)c(C5CCC5)n4)CC3)c2c1
Standard InChI: InChI=1S/C37H38ClN5O/c38-30-8-12-32(13-9-30)44-33-14-10-31(11-15-33)43-25-36(41-37(43)28-5-3-6-28)27-17-20-42(21-18-27)19-2-1-4-29-24-40-35-16-7-26(23-39)22-34(29)35/h7-16,22,24-25,27-28,40H,1-6,17-21H2
Standard InChI Key: XRTQRXWDGUKOQQ-UHFFFAOYSA-N
Associated Targets(Human)
AGER Tchem Advanced glycosylation end product-specific receptor (291 Activities)
SLC6A4 Tclin Serotonin transporter (12625 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SH-SY5Y (11521 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 604.20 | Molecular Weight (Monoisotopic): 603.2765 | AlogP: 9.14 | #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: 8.66 | CX LogD: 6.54 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.16 | Np Likeness Score: -1.08 |
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):