| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4546800
Max Phase: Preclinical
Molecular Formula: C22H18FN5O
Molecular Weight: 387.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1c2nnc(-c3ccc4ccccc4n3)n2CCN1C(=O)c1ccc(F)cc1
Standard InChI: InChI=1S/C22H18FN5O/c1-14-20-25-26-21(19-11-8-15-4-2-3-5-18(15)24-19)28(20)13-12-27(14)22(29)16-6-9-17(23)10-7-16/h2-11,14H,12-13H2,1H3/t14-/m1/s1
Standard InChI Key: YKPRLSIENHBXFV-CQSZACIVSA-N
Associated Targets(Human)
Neurokinin 3 receptor 1696 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 387.42 | Molecular Weight (Monoisotopic): 387.1495 | AlogP: 3.85 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.20 | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.50 |
References
| 1. Yamamoto K, Inuki S, Ohno H, Oishi S.. (2019) Scaffold hopping of fused piperidine-type NK3 receptor antagonists to reduce environmental impact., 27 (10): [PMID:30975505] [10.1016/j.bmc.2019.03.059] |
Source
Source(1):