| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3642162
Max Phase: Preclinical
Molecular Formula: C29H28Cl2F6N2O3
Molecular Weight: 637.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)C1CCC(C(=O)N2CC(c3ccc(Cl)c(Cl)c3)[C@H](N(C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
Standard InChI: InChI=1S/C29H28Cl2F6N2O3/c1-15(40)16-3-5-17(6-4-16)27(42)39-13-22(18-7-8-23(30)24(31)11-18)25(14-39)38(2)26(41)19-9-20(28(32,33)34)12-21(10-19)29(35,36)37/h7-12,16-17,22,25H,3-6,13-14H2,1-2H3/t16?,17?,22?,25-/m1/s1
Standard InChI Key: CCRJBODRXVWELY-TYHVNVTKSA-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: 637.45 | Molecular Weight (Monoisotopic): 636.1381 | AlogP: 7.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.71 | CX LogD: 6.71 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.32 | Np Likeness Score: -0.84 |
References
| 1. (2013) Nitrogen-containing heterocyclic compound and use thereof, |
Source
Source(1):