| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4568795
Max Phase: Preclinical
Molecular Formula: C34H50N5NaO7
Molecular Weight: 641.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCC[C@H](NC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)[C@@H](CC(C)(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)[O-].[Na+]
Standard InChI: InChI=1S/C34H51N5O7.Na/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3;/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43);/q;+1/p-1/t21-,22+,25-,26+,27+;/m0./s1
Standard InChI Key: QCVIFBRTTLMEOV-YPKROFLLSA-M
Associated Targets(Human)
EDNRB Tclin Endothelin receptor ET-B (1928 Activities)
EDNRA Tclin Endothelin receptor ET-A (5008 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: 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: 641.81 | Molecular Weight (Monoisotopic): 641.3788 | AlogP: 4.82 | #Rotatable Bonds: 12 |
| Polar Surface Area: 159.07 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.79 | CX Basic pKa: | CX LogP: 4.62 | CX LogD: 1.36 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.26 | Np Likeness Score: -0.21 |
References
| 1. Aubert JD, Juillerat-Jeanneret L.. (2016) Endothelin-Receptor Antagonists beyond Pulmonary Arterial Hypertension: Cancer and Fibrosis., 59 (18): [PMID:27266371] [10.1021/acs.jmedchem.5b01781] |
Source
Source(1):