| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA407422
Max Phase: Preclinical
Molecular Formula: C101H114N22O24
Molecular Weight: 2020.15
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](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
Standard InChI: InChI=1S/C101H114N22O24/c1-53-100(145)123-35-13-22-81(123)98(143)120-79(46-84(130)107-50-85(131)111-77(44-82(102)128)95(140)116-75(42-61-48-106-69-21-12-10-19-67(61)69)94(139)118-76(43-62-49-104-52-109-62)88(133)108-51-86(132)122-87(54(2)124)99(144)110-53)97(142)117-74(41-60-47-105-68-20-11-9-18-66(60)68)93(138)114-70(36-55-14-5-3-6-15-55)89(134)112-71(37-56-16-7-4-8-17-56)91(136)119-78(45-83(103)129)96(141)115-72(38-57-23-29-63(125)30-24-57)90(135)113-73(39-58-25-31-64(126)32-26-58)92(137)121-80(101(146)147)40-59-27-33-65(127)34-28-59/h3-12,14-21,23-34,47-49,52-54,70-81,87,105-106,124-127H,13,22,35-46,50-51H2,1-2H3,(H2,102,128)(H2,103,129)(H,104,109)(H,107,130)(H,108,133)(H,110,144)(H,111,131)(H,112,134)(H,113,135)(H,114,138)(H,115,141)(H,116,140)(H,117,142)(H,118,139)(H,119,136)(H,120,143)(H,121,137)(H,122,132)(H,146,147)/t53-,54+,70-,71-,72-,73-,74-,75-,76+,77+,78-,79+,80+,81+,87+/m0/s1
Standard InChI Key: MYKVZRYMXGTARG-RWGFVQOJSA-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: 2020.15 | Molecular Weight (Monoisotopic): 2018.8376 | 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):