| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4562303
Max Phase: Preclinical
Molecular Formula: C47H70N4O9
Molecular Weight: 835.10
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]2COCc3cn(nn3)C[C@H]3O[C@H](CCN(CCc4ccc5ccccc5c4)CC[C@H]1O2)[C@H](OCCC(C)C)[C@H]1OC(C)(C)O[C@H]13
Standard InChI: InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1
Standard InChI Key: KBUZNRXQGIRPQQ-QRCVUCAASA-N
Associated Targets(Human)
Neurokinin 2 receptor 3341 Activities
Serotonin 1a (5-HT1a) receptor 14969 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin 2a (5-HT2a) receptor 14758 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin 2b (5-HT2b) receptor 10323 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin transporter 12625 Activities
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 835.10 | Molecular Weight (Monoisotopic): 834.5143 | AlogP: 6.72 | #Rotatable Bonds: 11 |
| Polar Surface Area: 117.02 | Molecular Species: BASE | HBA: 13 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 10.09 | CX LogP: 6.88 | CX LogD: 4.25 |
| Aromatic Rings: 3 | Heavy Atoms: 60 | QED Weighted: 0.20 | Np Likeness Score: 0.11 |
References
| 1. Negi A, Reilly CO, Jarikote DV, Zhou J, Murphy PV.. (2019) Multi-targeting protein-protein interaction inhibitors: Evolution of macrocyclic ligands with embedded carbohydrates (MECs) to improve selectivity., 176 [PMID:31112891] [10.1016/j.ejmech.2019.04.064] |
Source
Source(1):