| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA152239
Max Phase: Preclinical
Molecular Formula: C27H29FN2
Molecular Weight: 400.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C27H29FN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2/t26-,27-/m1/s1
Standard InChI Key: AWHGFLZRMMYOLB-KAYWLYCHSA-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: 400.54 | Molecular Weight (Monoisotopic): 400.2315 | AlogP: 5.21 | #Rotatable Bonds: 6 |
| 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: 9.15 | CX LogP: 5.62 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -0.20 |
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):