| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3642170
Max Phase: Preclinical
Molecular Formula: C27H30Cl3N3O4
Molecular Weight: 566.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)C2CCN(C(=O)CO)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C27H30Cl3N3O4/c1-31(26(36)17-2-5-20(28)6-3-17)24-10-13-33(15-21(24)19-4-7-22(29)23(30)14-19)27(37)18-8-11-32(12-9-18)25(35)16-34/h2-7,14,18,21,24,34H,8-13,15-16H2,1H3/t21-,24+/m0/s1
Standard InChI Key: JCJPMSLGXSUYHY-XUZZJYLKSA-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: 566.91 | Molecular Weight (Monoisotopic): 565.1302 | AlogP: 4.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.63 | CX Basic pKa: | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.58 | Np Likeness Score: -1.07 |
References
| 1. (2013) Nitrogen-containing heterocyclic compound and use thereof, |
Source
Source(1):