| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA153042
Max Phase: Preclinical
Molecular Formula: C28H31ClN2
Molecular Weight: 431.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccccc1CCN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C28H31ClN2/c29-25-14-8-7-9-21(25)15-18-30-27-24-16-19-31(20-17-24)28(27)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-14,24,26-28,30H,15-20H2/t27-,28-/m1/s1
Standard InChI Key: LKTXZRZNGUFCKQ-VSGBNLITSA-N
Associated Targets(non-human)
Neurokinin 1 receptor 881 Activities
Neurokinin 1 receptor 938 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Neurokinin 2 receptor 128 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Neurokinin 3 receptor 158 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: 431.02 | Molecular Weight (Monoisotopic): 430.2176 | AlogP: 5.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 15.27 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.21 | CX LogP: 6.37 | CX LogD: 3.59 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -0.10 |
References
| 1. Howson W, Hodgson J, Richardson R, Walton L, Guard S, Watling K. (1992) An SAR study for the non-peptide substance P receptor (NK1) antagonist, CP-96,345., 2 (6): [10.1016/S0960-894X(01)81197-5] |
Source
Source(1):