| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2370830
Max Phase: Preclinical
Molecular Formula: C32H44N6O7
Molecular Weight: 624.74
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
Standard InChI: InChI=1S/C32H44N6O7/c1-17(2)13-22-28(41)34-23(14-19-16-33-21-10-6-5-9-20(19)21)29(42)36-24(15-26(39)40)32(45)38-12-8-7-11-25(38)30(43)37-27(18(3)4)31(44)35-22/h5-6,9-10,16-18,22-25,27,33H,7-8,11-15H2,1-4H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,39,40)/t22-,23+,24+,25+,27+/m1/s1
Standard InChI Key: COTPNFPJQWKMIM-HOIWYFOJSA-N
Associated Targets(non-human)
Endothelin receptor ET-A 411 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 624.74 | Molecular Weight (Monoisotopic): 624.3271 | AlogP: 1.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 189.80 | Molecular Species: ACID | HBA: 6 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.09 | CX Basic pKa: | CX LogP: 1.29 | CX LogD: -1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.27 | Np Likeness Score: 0.89 |
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):