| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA387808
Max Phase: Preclinical
Molecular Formula: C34H44N6O8
Molecular Weight: 664.76
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O
Standard InChI: InChI=1S/C34H44N6O8/c1-18(2)28(35)32(45)38-26(15-20-10-12-22(42)13-11-20)33(46)40-14-6-9-27(40)31(44)37-25(30(43)39-29(19(3)41)34(47)48)16-21-17-36-24-8-5-4-7-23(21)24/h4-5,7-8,10-13,17-19,25-29,36,41-42H,6,9,14-16,35H2,1-3H3,(H,37,44)(H,38,45)(H,39,43)(H,47,48)/t19-,25+,26+,27+,28+,29+/m1/s1
Standard InChI Key: PNOIHZCNZKBLLY-YQEJDYIASA-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 |
|---|
Properties
| Molecular Weight: 664.76 | Molecular Weight (Monoisotopic): 664.3221 | AlogP: 0.55 | #Rotatable Bonds: 14 |
| Polar Surface Area: 227.18 | Molecular Species: ACID | HBA: 8 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.68 | CX Basic pKa: 8.19 | CX LogP: -1.35 | CX LogD: -1.41 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.12 | Np Likeness Score: 0.06 |
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):