ID: ALA5181046
Chembl Id: CHEMBL5181046
PubChem CID: 168275645
Max Phase: Preclinical
Molecular Formula: C31H35N3O2
Molecular Weight: 481.64
Associated Items:
Canonical SMILES: COC(=O)c1cccc2ccn(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c12
Standard InChI: InChI=1S/C31H35N3O2/c1-36-31(35)28-16-10-15-27-17-20-33(30(27)28)19-9-8-18-32-21-23-34(24-22-32)29(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-7,10-17,20,29H,8-9,18-19,21-24H2,1H3
Standard InChI Key: JQFYFBAIPLMLAO-UHFFFAOYSA-N
| 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: | 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: 481.64 | Molecular Weight (Monoisotopic): 481.2729 | AlogP: 5.62 | #Rotatable Bonds: 9 |
| Polar Surface Area: 37.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.43 | CX LogP: 6.25 | CX LogD: 5.18 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.23 | Np Likeness Score: -0.91 |
| 1. Yamagiwa N, Komine M, Hanaoka F, Nobuta T, Yoshida K, Ito M, Matsuoka I.. (2022) Exploratory study of oxatomide derivatives with high P2X7 receptor inhibitory activity., 77 [PMID:36283612] [10.1016/j.bmcl.2022.129035] |
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