| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4789784
Max Phase: Preclinical
Molecular Formula: C35H43N7O5
Molecular Weight: 641.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Standard InChI: InChI=1S/C35H43N7O5/c36-17-7-6-12-29(34(46)41-30(32(38)44)19-23-13-15-25(43)16-14-23)40-35(47)31(20-24-21-39-28-11-5-4-10-26(24)28)42-33(45)27(37)18-22-8-2-1-3-9-22/h1-5,8-11,13-16,21,27,29-31,39,43H,6-7,12,17-20,36-37H2,(H2,38,44)(H,40,47)(H,41,46)(H,42,45)/t27-,29-,30-,31-/m0/s1
Standard InChI Key: RJCYSTGPTPJPLG-QBCKSJLUSA-N
Associated Targets(Human)
Urotensin II receptor 1388 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 641.77 | Molecular Weight (Monoisotopic): 641.3326 | AlogP: 1.30 | #Rotatable Bonds: 17 |
| Polar Surface Area: 218.45 | Molecular Species: BASE | HBA: 7 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.42 | CX Basic pKa: 10.28 | CX LogP: 0.79 | CX LogD: -1.32 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.08 | Np Likeness Score: 0.20 |
References
| 1. Bandholtz S,Erdmann S,von Hacht JL,Exner S,Krause G,Kleinau G,Grötzinger C. (2016) Urolinin: The First Linear Peptidic Urotensin-II Receptor Agonist., 59 (22.0): [PMID:27791374] [10.1021/acs.jmedchem.6b00164] |
Source
Source(1):