| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3642175
Max Phase: Preclinical
Molecular Formula: C27H29Cl2F3N4O4
Molecular Weight: 601.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)c1ccc(C(F)(F)F)cn1)[C@@H]1CCN(C(=O)C2CCN(C(=O)CO)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C27H29Cl2F3N4O4/c1-34(26(40)22-5-3-18(13-33-22)27(30,31)32)23-8-11-36(14-19(23)17-2-4-20(28)21(29)12-17)25(39)16-6-9-35(10-7-16)24(38)15-37/h2-5,12-13,16,19,23,37H,6-11,14-15H2,1H3/t19-,23+/m0/s1
Standard InChI Key: XAZRLGKDSDARME-WMZHIEFXSA-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: 601.45 | Molecular Weight (Monoisotopic): 600.1518 | AlogP: 4.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 94.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.63 | CX Basic pKa: 0.98 | CX LogP: 2.29 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.56 | Np Likeness Score: -1.31 |
References
| 1. (2013) Nitrogen-containing heterocyclic compound and use thereof, |
Source
Source(1):