| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA275302
Max Phase: Preclinical
Molecular Formula: C30H37N5O6
Molecular Weight: 563.66
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)O
Standard InChI: InChI=1S/C30H37N5O6/c1-17(2)26(31)28(38)33-23(14-18-9-11-20(36)12-10-18)29(39)35-13-5-8-25(35)27(37)34-24(30(40)41)15-19-16-32-22-7-4-3-6-21(19)22/h3-4,6-7,9-12,16-17,23-26,32,36H,5,8,13-15,31H2,1-2H3,(H,33,38)(H,34,37)(H,40,41)/t23-,24-,25-,26-/m0/s1
Standard InChI Key: RSGIMSLIHIRVQV-CQJMVLFOSA-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: 563.66 | Molecular Weight (Monoisotopic): 563.2744 | AlogP: 1.69 | #Rotatable Bonds: 11 |
| Polar Surface Area: 177.85 | Molecular Species: ACID | HBA: 6 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.97 | CX Basic pKa: 8.19 | CX LogP: -0.18 | CX LogD: -0.24 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.21 | 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):