| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA410321
Max Phase: Preclinical
Molecular Formula: C94H108N22O23
Molecular Weight: 1914.03
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)NCC(=O)O)NC(=O)[C@H]2CCCN2C1=O
Standard InChI: InChI=1S/C94H108N22O23/c1-49-94(139)116-31-13-22-74(116)92(137)114-73(41-77(122)100-45-78(123)105-71(39-75(95)120)89(134)110-69(37-56-43-99-63-21-12-10-19-61(56)63)88(133)112-70(38-57-44-97-48-103-57)83(128)101-46-79(124)115-81(50(2)117)93(138)104-49)91(136)111-68(36-55-42-98-62-20-11-9-18-60(55)62)87(132)108-65(32-51-14-5-3-6-15-51)85(130)107-66(33-52-16-7-4-8-17-52)86(131)113-72(40-76(96)121)90(135)109-67(35-54-25-29-59(119)30-26-54)84(129)106-64(82(127)102-47-80(125)126)34-53-23-27-58(118)28-24-53/h3-12,14-21,23-30,42-44,48-50,64-74,81,98-99,117-119H,13,22,31-41,45-47H2,1-2H3,(H2,95,120)(H2,96,121)(H,97,103)(H,100,122)(H,101,128)(H,102,127)(H,104,138)(H,105,123)(H,106,129)(H,107,130)(H,108,132)(H,109,135)(H,110,134)(H,111,136)(H,112,133)(H,113,131)(H,114,137)(H,115,124)(H,125,126)/t49-,50+,64-,65-,66-,67-,68-,69-,70+,71+,72-,73+,74+,81+/m0/s1
Standard InChI Key: OFBYADRXCKVRII-AYGSKZBASA-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: 1914.03 | Molecular Weight (Monoisotopic): 1912.7958 | 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):