| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3651894
Max Phase: Preclinical
Molecular Formula: C31H35F7N4O4
Molecular Weight: 660.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)N(C)[C@@H]1CN(C(=O)C2CCN(C(=O)C(C)(C)O)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C31H35F7N4O4/c1-29(2,46)27(44)41-11-9-19(10-12-41)26(43)42-16-24(18-5-7-22(32)8-6-18)25(17-42)40(4)28(45)39(3)23-14-20(30(33,34)35)13-21(15-23)31(36,37)38/h5-8,13-15,19,24-25,46H,9-12,16-17H2,1-4H3/t24-,25+/m0/s1
Standard InChI Key: GNFGMQJCVYXXRO-LOSJGSFVSA-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: 660.63 | Molecular Weight (Monoisotopic): 660.2547 | AlogP: 5.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.31 | CX Basic pKa: | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.44 | Np Likeness Score: -0.91 |
References
| 1. (2013) Nitrogen-containing heterocyclic compound and use of same, |
Source
Source(1):