| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA409339
Max Phase: Preclinical
Molecular Formula: C92H105N21O22
Molecular Weight: 1856.98
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)O)NC(=O)[C@H]2CCCN2C1=O
Standard InChI: InChI=1S/C92H105N21O22/c1-48-91(133)113-31-13-22-73(113)89(131)110-71(41-76(119)98-45-77(120)102-69(39-74(93)117)86(128)106-67(37-55-43-97-62-21-12-10-19-60(55)62)85(127)108-68(38-56-44-95-47-100-56)80(122)99-46-78(121)112-79(49(2)114)90(132)101-48)88(130)107-66(36-54-42-96-61-20-11-9-18-59(54)61)84(126)104-63(32-50-14-5-3-6-15-50)81(123)103-64(33-51-16-7-4-8-17-51)82(124)109-70(40-75(94)118)87(129)105-65(34-52-23-27-57(115)28-24-52)83(125)111-72(92(134)135)35-53-25-29-58(116)30-26-53/h3-12,14-21,23-30,42-44,47-49,63-73,79,96-97,114-116H,13,22,31-41,45-46H2,1-2H3,(H2,93,117)(H2,94,118)(H,95,100)(H,98,119)(H,99,122)(H,101,132)(H,102,120)(H,103,123)(H,104,126)(H,105,129)(H,106,128)(H,107,130)(H,108,127)(H,109,124)(H,110,131)(H,111,125)(H,112,121)(H,134,135)/t48-,49+,63-,64-,65-,66-,67-,68+,69+,70-,71+,72-,73+,79+/m0/s1
Standard InChI Key: LFDWZOFAVRHAEH-DISHECDCSA-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 |
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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: 1856.98 | Molecular Weight (Monoisotopic): 1855.7743 | 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):