| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA409433
Max Phase: Preclinical
Molecular Formula: C114H125N25O24
Molecular Weight: 2229.40
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](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
Standard InChI: InChI=1S/C114H125N25O24/c1-60-113(161)139-39-17-30-93(139)111(159)136-91(51-96(145)122-57-97(146)126-89(49-94(115)143)108(156)132-86(45-67-53-119-78-27-14-10-23-74(67)78)106(154)134-88(48-70-56-117-59-124-70)100(148)123-58-98(147)138-99(61(2)140)112(160)125-60)110(158)133-85(44-66-52-118-77-26-13-9-22-73(66)77)105(153)129-81(40-62-18-5-3-6-19-62)101(149)127-82(41-63-20-7-4-8-21-63)104(152)135-90(50-95(116)144)109(157)130-83(42-64-31-35-71(141)36-32-64)102(150)128-84(43-65-33-37-72(142)38-34-65)103(151)131-87(46-68-54-120-79-28-15-11-24-75(68)79)107(155)137-92(114(162)163)47-69-55-121-80-29-16-12-25-76(69)80/h3-16,18-29,31-38,52-56,59-61,81-93,99,118-121,140-142H,17,30,39-51,57-58H2,1-2H3,(H2,115,143)(H2,116,144)(H,117,124)(H,122,145)(H,123,148)(H,125,160)(H,126,146)(H,127,149)(H,128,150)(H,129,153)(H,130,157)(H,131,151)(H,132,156)(H,133,158)(H,134,154)(H,135,152)(H,136,159)(H,137,155)(H,138,147)(H,162,163)/t60-,61+,81-,82-,83-,84-,85-,86-,87+,88+,89+,90-,91+,92-,93+,99+/m0/s1
Standard InChI Key: XBDLBQZGAPULDS-CPWRYUGQSA-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: 2229.40 | Molecular Weight (Monoisotopic): 2227.9329 | 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):