| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA397926
Max Phase: Preclinical
Molecular Formula: C45H62N8O9
Molecular Weight: 859.04
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H]1NC(=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)NC(=O)[C@H](C(C)C)NC1=O
Standard InChI: InChI=1S/C45H62N8O9/c1-23(2)19-32-39(56)50-37(25(5)6)43(60)51-36(24(3)4)42(59)49-34(20-27-14-16-29(55)17-15-27)45(62)53-18-10-13-35(53)41(58)47-33(40(57)52-38(26(7)54)44(61)48-32)21-28-22-46-31-12-9-8-11-30(28)31/h8-9,11-12,14-17,22-26,32-38,46,54-55H,10,13,18-21H2,1-7H3,(H,47,58)(H,48,61)(H,49,59)(H,50,56)(H,51,60)(H,52,57)/t26-,32+,33+,34+,35+,36+,37+,38+/m1/s1
Standard InChI Key: COEPOBZXGUREGL-BYZYSQTKSA-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: 859.04 | Molecular Weight (Monoisotopic): 858.4640 | AlogP: 1.31 | #Rotatable Bonds: 9 |
| 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: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 3 | Heavy Atoms: 62 | QED Weighted: 0.15 | Np Likeness Score: 0.89 |
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):