| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA152011
Max Phase: Preclinical
Molecular Formula: C22H28N2O
Molecular Weight: 336.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1Cc1ccccc1
Standard InChI: InChI=1S/C22H28N2O/c1-25-21-10-6-5-9-19(21)16-23-22-18-11-13-24(14-12-18)20(22)15-17-7-3-2-4-8-17/h2-10,18,20,22-23H,11-16H2,1H3/t20-,22-/m1/s1
Standard InChI Key: JTNZAZWXIUSVNY-IFMALSPDSA-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 |
|---|
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: 336.48 | Molecular Weight (Monoisotopic): 336.2202 | AlogP: 3.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 24.50 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.09 | CX LogP: 3.82 | CX LogD: 2.12 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -0.13 |
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):