| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA438745
Max Phase: Preclinical
Molecular Formula: C105H116N22O23
Molecular Weight: 2054.21
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](Cc2ccc3ccccc3c2)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
Standard InChI: InChI=1S/C105H116N22O23/c1-56-104(148)127-37-15-26-85(127)102(146)124-83(49-88(133)111-53-89(134)115-81(47-86(106)131)99(143)120-79(45-66-51-110-73-25-14-12-23-71(66)73)98(142)122-80(46-67-52-108-55-113-67)92(136)112-54-90(135)126-91(57(2)128)103(147)114-56)101(145)121-78(44-65-50-109-72-24-13-11-22-70(65)72)97(141)118-74(39-58-16-5-3-6-17-58)93(137)116-75(40-59-18-7-4-8-19-59)95(139)123-82(48-87(107)132)100(144)119-76(41-60-28-33-68(129)34-29-60)94(138)117-77(42-61-30-35-69(130)36-31-61)96(140)125-84(105(149)150)43-62-27-32-63-20-9-10-21-64(63)38-62/h3-14,16-25,27-36,38,50-52,55-57,74-85,91,109-110,128-130H,15,26,37,39-49,53-54H2,1-2H3,(H2,106,131)(H2,107,132)(H,108,113)(H,111,133)(H,112,136)(H,114,147)(H,115,134)(H,116,137)(H,117,138)(H,118,141)(H,119,144)(H,120,143)(H,121,145)(H,122,142)(H,123,139)(H,124,146)(H,125,140)(H,126,135)(H,149,150)/t56-,57+,74-,75-,76-,77-,78-,79-,80+,81+,82-,83+,84+,85+,91+/m0/s1
Standard InChI Key: INRZBRHSRNSXKF-DZBITMGJSA-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: 2054.21 | Molecular Weight (Monoisotopic): 2052.8584 | 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):