| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2372038
Max Phase: Preclinical
Molecular Formula: C20H26N4O5
Molecular Weight: 402.45
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)O
Standard InChI: InChI=1S/C20H26N4O5/c1-11(25)17(20(28)29)24-19(27)16(23-18(26)15-7-4-8-21-15)9-12-10-22-14-6-3-2-5-13(12)14/h2-3,5-6,10-11,15-17,21-22,25H,4,7-9H2,1H3,(H,23,26)(H,24,27)(H,28,29)/t11-,15+,16+,17+/m1/s1
Standard InChI Key: VBZXFFYOBDLLFE-HSHDSVGOSA-N
Associated Targets(Human)
P2X purinoceptor 7 5534 Activities
P2X purinoceptor 3 1991 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
P2X purinoceptor 1 68 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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 |
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Properties
| Molecular Weight: 402.45 | Molecular Weight (Monoisotopic): 402.1903 | AlogP: -0.10 | #Rotatable Bonds: 8 |
| Polar Surface Area: 143.55 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.52 | CX Basic pKa: 9.50 | CX LogP: -2.52 | CX LogD: -2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.36 | Np Likeness Score: 0.15 |
References
| 1. Jung KY, Moon HD, Lee GE, Lim HH, Park CS, Kim YC.. (2007) Structure-activity relationship studies of spinorphin as a potent and selective human P2X(3) receptor antagonist., 50 (18): [PMID:17676725] [10.1021/jm070114m] |
Source
Source(1):