| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1788127
Max Phase: Preclinical
Molecular Formula: C50H63N7Na2O10
Molecular Weight: 924.11
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])[C@@H](C)CC.[Na+].[Na+]
Standard InChI: InChI=1S/C50H65N7O10.2Na/c1-8-29(5)42(47(63)55-39(50(66)67)25-34-27-51-36-23-17-16-22-35(34)36)57-48(64)43(30(6)9-2)56-46(62)38(26-40(59)60)53-45(61)37(24-28(3)4)54-49(65)44(52-31(7)58)41(32-18-12-10-13-19-32)33-20-14-11-15-21-33;;/h10-23,27-30,37-39,41-44,51H,8-9,24-26H2,1-7H3,(H,52,58)(H,53,61)(H,54,65)(H,55,63)(H,56,62)(H,57,64)(H,59,60)(H,66,67);;/q;2*+1/p-2/t29-,30-,37-,38-,39-,42-,43-,44+;;/m0../s1
Standard InChI Key: SYWTVIFALZSFEA-NSZGIQAISA-L
Associated Targets(Human)
Endothelin receptor ET-A 5008 Activities
Associated Targets(non-human)
Endothelin receptor 172 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Endothelin receptor ET-B 454 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: 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: 924.11 | Molecular Weight (Monoisotopic): 923.4793 | AlogP: 4.17 | #Rotatable Bonds: 25 |
| Polar Surface Area: 264.99 | Molecular Species: ACID | HBA: 8 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.78 | CX Basic pKa: | CX LogP: 4.74 | CX LogD: -1.44 |
| Aromatic Rings: 4 | Heavy Atoms: 67 | QED Weighted: 0.05 | Np Likeness Score: 0.09 |
References
| 1. Doherty AM, Cody WL, DePue PL, He JX, Waite LA, Leonard DM, Leitz NL, Dudley DT, Rapundalo ST, Hingorani GP.. (1993) Structure-activity relationships of C-terminal endothelin hexapeptide antagonists., 36 (18): [PMID:8410970] [10.1021/jm00070a001] |
Source
Source(1):