| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4780893
Max Phase: Preclinical
Molecular Formula: C38H48N8O6S
Molecular Weight: 744.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Standard InChI: InChI=1S/C38H48N8O6S/c39-17-7-6-12-30(36(50)44-31(34(41)48)18-24-13-15-26(47)16-14-24)43-38(52)33(20-25-21-42-29-11-5-4-10-27(25)29)46-37(51)32(45-35(49)28(40)22-53)19-23-8-2-1-3-9-23/h1-5,8-11,13-16,21,28,30-33,42,47,53H,6-7,12,17-20,22,39-40H2,(H2,41,48)(H,43,52)(H,44,50)(H,45,49)(H,46,51)/t28-,30-,31-,32-,33-/m0/s1
Standard InChI Key: NTQLFZRCGXDOJL-FLIXOAOSSA-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: 744.92 | Molecular Weight (Monoisotopic): 744.3418 | AlogP: 0.71 | #Rotatable Bonds: 20 |
| Polar Surface Area: 247.55 | Molecular Species: BASE | HBA: 9 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.31 | CX Basic pKa: 10.44 | CX LogP: 0.26 | CX LogD: -1.60 |
| Aromatic Rings: 4 | Heavy Atoms: 53 | QED Weighted: 0.05 | Np Likeness Score: 0.18 |
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):