| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4633869
Max Phase: Preclinical
Molecular Formula: C25H25N3O
Molecular Weight: 383.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1c(-c2ccccc2-c2ccc(C)cc2C)nc2cc(C(=O)NC)ccc21
Standard InChI: InChI=1S/C25H25N3O/c1-5-28-23-13-11-18(25(29)26-4)15-22(23)27-24(28)21-9-7-6-8-20(21)19-12-10-16(2)14-17(19)3/h6-15H,5H2,1-4H3,(H,26,29)
Standard InChI Key: AAUYSFKQQJKKDD-UHFFFAOYSA-N
Associated Targets(Human)
Neurokinin 3 receptor 1696 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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Neurokinin 2 receptor 3341 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: 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: 383.50 | Molecular Weight (Monoisotopic): 383.1998 | AlogP: 5.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.87 | CX LogP: 5.61 | CX LogD: 5.61 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.20 |
References
| 1. Song M, Hwang GT.. (2020) DNA-Encoded Library Screening as Core Platform Technology in Drug Discovery: Its Synthetic Method Development and Applications in DEL Synthesis., 63 (13): [PMID:32039601] [10.1021/acs.jmedchem.9b01782] |
Source
Source(1):