| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA387807
Max Phase: Preclinical
Molecular Formula: C42H56N8O9
Molecular Weight: 816.96
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
Standard InChI: InChI=1S/C42H56N8O9/c1-21(2)33-39(56)46-31(18-25-13-15-27(52)16-14-25)42(59)50-17-9-12-32(50)38(55)45-30(19-26-20-43-29-11-8-7-10-28(26)29)37(54)49-35(24(6)51)41(58)44-23(5)36(53)47-34(22(3)4)40(57)48-33/h7-8,10-11,13-16,20-24,30-35,43,51-52H,9,12,17-19H2,1-6H3,(H,44,58)(H,45,55)(H,46,56)(H,47,53)(H,48,57)(H,49,54)/t23-,24+,30-,31-,32-,33-,34-,35-/m0/s1
Standard InChI Key: FWEUSVRNNJOMCF-XXWLAZNXSA-N
Associated Targets(Human)
P2X purinoceptor 3 1991 Activities
P2X purinoceptor 7 5534 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: 816.96 | Molecular Weight (Monoisotopic): 816.4170 | AlogP: 0.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 251.16 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.50 | CX Basic pKa: | CX LogP: 0.77 | CX LogD: 0.77 |
| Aromatic Rings: 3 | Heavy Atoms: 59 | QED Weighted: 0.16 | Np Likeness Score: 1.01 |
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):