| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3651895
Max Phase: Preclinical
Molecular Formula: C27H29F7N4O3
Molecular Weight: 590.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)N(C)[C@@H]1CN(C(=O)NC2CCOCC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C27H29F7N4O3/c1-36(21-12-17(26(29,30)31)11-18(13-21)27(32,33)34)25(40)37(2)23-15-38(24(39)35-20-7-9-41-10-8-20)14-22(23)16-3-5-19(28)6-4-16/h3-6,11-13,20,22-23H,7-10,14-15H2,1-2H3,(H,35,39)/t22-,23+/m0/s1
Standard InChI Key: OUYSLNGQLIIZQC-XZOQPEGZSA-N
Associated Targets(Human)
Neurokinin 2 receptor 3341 Activities
Neurokinin 3 receptor 1696 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Neurokinin 1 receptor 6273 Activities
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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: 590.54 | Molecular Weight (Monoisotopic): 590.2128 | AlogP: 5.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.46 | Np Likeness Score: -0.98 |
References
| 1. (2013) Nitrogen-containing heterocyclic compound and use of same, |
Source
Source(1):