| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3642164
Max Phase: Preclinical
Molecular Formula: C27H30Cl3N3O3
Molecular Weight: 550.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(Cl)cc3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
Standard InChI: InChI=1S/C27H30Cl3N3O3/c1-17(34)32-12-9-19(10-13-32)27(36)33-14-11-25(22(16-33)20-5-8-23(29)24(30)15-20)31(2)26(35)18-3-6-21(28)7-4-18/h3-8,15,19,22,25H,9-14,16H2,1-2H3/t22-,25+/m0/s1
Standard InChI Key: RPTJPWCOBZLMMD-WIOPSUGQSA-N
Associated Targets(Human)
Neurokinin 2 receptor 3341 Activities
Neurokinin 1 receptor 6273 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: Small molecule | 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: 550.91 | Molecular Weight (Monoisotopic): 549.1353 | AlogP: 5.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.93 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.51 | Np Likeness Score: -1.20 |
References
| 1. (2013) Nitrogen-containing heterocyclic compound and use thereof, |
Source
Source(1):