| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA414131
Max Phase: Preclinical
Molecular Formula: C95H110N22O23
Molecular Weight: 1928.06
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
Standard InChI: InChI=1S/C95H110N22O23/c1-49-94(138)117-32-14-23-75(117)92(136)115-74(42-78(123)101-46-79(124)106-72(40-76(96)121)89(133)111-70(38-57-44-100-64-22-13-11-20-62(57)64)88(132)113-71(39-58-45-98-48-103-58)82(126)102-47-80(125)116-81(51(3)118)93(137)104-49)91(135)112-69(37-56-43-99-63-21-12-10-19-61(56)63)87(131)109-66(33-52-15-6-4-7-16-52)84(128)108-67(34-53-17-8-5-9-18-53)86(130)114-73(41-77(97)122)90(134)110-68(36-55-26-30-60(120)31-27-55)85(129)107-65(83(127)105-50(2)95(139)140)35-54-24-28-59(119)29-25-54/h4-13,15-22,24-31,43-45,48-51,65-75,81,99-100,118-120H,14,23,32-42,46-47H2,1-3H3,(H2,96,121)(H2,97,122)(H,98,103)(H,101,123)(H,102,126)(H,104,137)(H,105,127)(H,106,124)(H,107,129)(H,108,128)(H,109,131)(H,110,134)(H,111,133)(H,112,135)(H,113,132)(H,114,130)(H,115,136)(H,116,125)(H,139,140)/t49-,50+,51+,65-,66-,67-,68-,69-,70-,71+,72+,73-,74+,75+,81+/m0/s1
Standard InChI Key: BVOLIQCHZUAVOJ-KOOBXUPWSA-N
Associated Targets(non-human)
Endothelin receptor ET-A 15 Activities
Endothelin receptor ET-B 31 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: 1928.06 | Molecular Weight (Monoisotopic): 1926.8114 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Shibata K, Yano K, Tanaka T, Matsuda Y, Yamasaki M. (1996) Analogs of an endothelin antagonist RES-701-1: substitutions of C-terminal amino acid, 6 (7): [10.1016/0960-894X(96)00127-8] |
Source
Source(1):