| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA245223
Max Phase: Preclinical
Molecular Formula: C29H35N5O7
Molecular Weight: 565.63
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
Standard InChI: InChI=1S/C29H35N5O7/c1-16(35)25(29(40)41)33-26(37)23(14-18-15-31-22-6-3-2-5-20(18)22)32-27(38)24-7-4-12-34(24)28(39)21(30)13-17-8-10-19(36)11-9-17/h2-3,5-6,8-11,15-16,21,23-25,31,35-36H,4,7,12-14,30H2,1H3,(H,32,38)(H,33,37)(H,40,41)/t16-,21+,23+,24+,25+/m1/s1
Standard InChI Key: WEGGKZQIJMQCGR-RECQUVTISA-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: 565.63 | Molecular Weight (Monoisotopic): 565.2536 | AlogP: 0.41 | #Rotatable Bonds: 11 |
| Polar Surface Area: 198.08 | Molecular Species: ACID | HBA: 7 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.68 | CX Basic pKa: 7.72 | CX LogP: -1.71 | CX LogD: -1.86 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.17 | Np Likeness Score: 0.01 |
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):