ID: ALA5192792
Chembl Id: CHEMBL5192792
PubChem CID: 14986611
Max Phase: Preclinical
Molecular Formula: C23H29N5
Molecular Weight: 375.52
Associated Items:
Canonical SMILES: c1ccc(C(c2ccccc2)N2CCN(CCCCn3cncn3)CC2)cc1
Standard InChI: InChI=1S/C23H29N5/c1-3-9-21(10-4-1)23(22-11-5-2-6-12-22)27-17-15-26(16-18-27)13-7-8-14-28-20-24-19-25-28/h1-6,9-12,19-20,23H,7-8,13-18H2
Standard InChI Key: SMRZRKQKIZLRQY-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: 375.52 | Molecular Weight (Monoisotopic): 375.2423 | AlogP: 3.47 | #Rotatable Bonds: 8 |
| Polar Surface Area: 37.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.29 | CX LogP: 3.67 | CX LogD: 2.72 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -1.53 |
| 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] |
Source(1):
