| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3651897
Max Phase: Preclinical
Molecular Formula: C29H31F7N4O3
Molecular Weight: 616.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCC(C(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
Standard InChI: InChI=1S/C29H31F7N4O3/c1-17(41)39-10-8-19(9-11-39)26(42)40-15-24(18-4-6-22(30)7-5-18)25(16-40)38(3)27(43)37(2)23-13-20(28(31,32)33)12-21(14-23)29(34,35)36/h4-7,12-14,19,24-25H,8-11,15-16H2,1-3H3/t24-,25+/m1/s1
Standard InChI Key: CAHGELRDKXVTKA-RPBOFIJWSA-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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 616.58 | Molecular Weight (Monoisotopic): 616.2284 | AlogP: 5.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.17 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.42 | Np Likeness Score: -1.06 |
References
| 1. (2013) Nitrogen-containing heterocyclic compound and use of same, |
Source
Source(1):