ID: ALA567108
Chembl Id: CHEMBL567108
PubChem CID: 9971258
Max Phase: Preclinical
Molecular Formula: C20H18N2
Molecular Weight: 286.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#CCN(Cc1ccccc1)Cc1ccc2ccccc2c1
Standard InChI: InChI=1S/C20H18N2/c21-12-13-22(15-17-6-2-1-3-7-17)16-18-10-11-19-8-4-5-9-20(19)14-18/h1-11,14H,13,15-16H2
Standard InChI Key: ZXCPSJXCVXYRBT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 286.38 | Molecular Weight (Monoisotopic): 286.1470 | AlogP: 4.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 27.03 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.93 | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: -1.19 |
| 1. Valant C, Maillet E, Bourguignon JJ, Bucher B, Utard V, Galzi JL, Hibert M.. (2009) Allosteric functional switch of neurokinin A-mediated signaling at the neurokinin NK2 receptor: structural exploration., 52 (19): [PMID:19746979] [10.1021/jm900671k] |
| 2. Wold EA, Chen J, Cunningham KA, Zhou J.. (2018) Allosteric Modulation of Class A GPCRs: Targets, Agents, and Emerging Concepts., 62 (1): [PMID:30106578] [10.1021/acs.jmedchem.8b00875] |
Source(1):
