| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA389820
Max Phase: Preclinical
Molecular Formula: C19H27N3O5
Molecular Weight: 377.44
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)O
Standard InChI: InChI=1S/C19H27N3O5/c1-11(2)16(20)17(24)21-14(10-12-5-7-13(23)8-6-12)18(25)22-9-3-4-15(22)19(26)27/h5-8,11,14-16,23H,3-4,9-10,20H2,1-2H3,(H,21,24)(H,26,27)/t14-,15-,16-/m0/s1
Standard InChI Key: PMKQKNBISAOSRI-JYJNAYRXSA-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 |
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Angiotensin-converting enzyme 1423 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
P2X purinoceptor 1 68 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 377.44 | Molecular Weight (Monoisotopic): 377.1951 | AlogP: 0.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 132.96 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.67 | CX Basic pKa: 8.19 | CX LogP: -1.40 | CX LogD: -1.46 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: 0.13 |
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] |
| 2. Wu S, Qi W, Su R, Li T, Lu D, He Z.. (2014) CoMFA and CoMSIA analysis of ACE-inhibitory, antimicrobial and bitter-tasting peptides., 84 [PMID:25016232] [10.1016/j.ejmech.2014.07.015] |
Source
Source(1):