| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349876
Max Phase: Preclinical
Molecular Formula: C30H42N6O7
Molecular Weight: 598.70
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
Standard InChI: InChI=1S/C30H42N6O7/c1-15(2)12-22-28(41)34-23(13-18-14-31-20-9-7-6-8-19(18)20)29(42)33-21(10-11-24(37)38)27(40)32-17(5)26(39)36-25(16(3)4)30(43)35-22/h6-9,14-17,21-23,25,31H,10-13H2,1-5H3,(H,32,40)(H,33,42)(H,34,41)(H,35,43)(H,36,39)(H,37,38)/t17-,21+,22-,23-,25+/m0/s1
Standard InChI Key: VKWWONDOCUPZRG-IYARXBQZSA-N
Associated Targets(non-human)
Endothelin receptor ET-A 411 Activities
Molecule Features
| Natural Product: Yes | 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: 598.70 | Molecular Weight (Monoisotopic): 598.3115 | AlogP: 0.73 | #Rotatable Bonds: 8 |
| Polar Surface Area: 198.59 | Molecular Species: ACID | HBA: 6 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: 0.86 | CX LogD: -2.26 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.23 | Np Likeness Score: 1.12 |
References
| 1. Fukami T, Nagase T, Fujita K, Hayama T, Niiyama K, Mase T, Nakajima S, Fukuroda T, Saeki T, Nishikibe M.. (1995) Structure-activity relationships of cyclic pentapeptide endothelin A receptor antagonists., 38 (21): [PMID:7473559] [10.1021/jm00021a021] |
Source
Source(1):