| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA266126
Max Phase: Preclinical
Molecular Formula: C39H53N7O9
Molecular Weight: 763.89
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](N)C(=O)N[C@H](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)C(C)C
Standard InChI: InChI=1S/C39H53N7O9/c1-20(2)31(40)36(51)44-32(21(3)4)37(52)43-29(17-23-12-14-25(48)15-13-23)38(53)46-16-8-11-30(46)35(50)42-28(34(49)45-33(22(5)47)39(54)55)18-24-19-41-27-10-7-6-9-26(24)27/h6-7,9-10,12-15,19-22,28-33,41,47-48H,8,11,16-18,40H2,1-5H3,(H,42,50)(H,43,52)(H,44,51)(H,45,49)(H,54,55)/t22-,28+,29+,30+,31+,32+,33+/m1/s1
Standard InChI Key: JWEYUNMCFXQHHH-HBOVIEEHSA-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: 763.89 | Molecular Weight (Monoisotopic): 763.3905 | AlogP: 0.69 | #Rotatable Bonds: 17 |
| Polar Surface Area: 256.28 | Molecular Species: ACID | HBA: 9 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.68 | CX Basic pKa: 8.19 | CX LogP: -1.00 | CX LogD: -1.06 |
| Aromatic Rings: 3 | Heavy Atoms: 55 | QED Weighted: 0.09 | Np Likeness Score: 0.04 |
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):