| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA414740
Max Phase: Preclinical
Molecular Formula: C103H115N23O23
Molecular Weight: 2043.19
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@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCN2C1=O
Standard InChI: InChI=1S/C103H115N23O23/c1-54-103(149)126-35-15-26-83(126)101(147)124-82(46-88(134)135)100(146)121-77(41-61-48-108-70-24-13-10-21-67(61)70)96(142)117-72(36-56-16-5-3-6-17-56)92(138)115-73(37-57-18-7-4-8-19-57)95(141)123-81(45-85(105)131)99(145)118-74(38-58-27-31-64(128)32-28-58)93(139)116-75(39-59-29-33-65(129)34-30-59)94(140)119-76(40-60-47-107-69-23-12-9-20-66(60)69)90(136)110-51-86(132)114-80(44-84(104)130)98(144)120-78(42-62-49-109-71-25-14-11-22-68(62)71)97(143)122-79(43-63-50-106-53-112-63)91(137)111-52-87(133)125-89(55(2)127)102(148)113-54/h3-14,16-25,27-34,47-50,53-55,72-83,89,107-109,127-129H,15,26,35-46,51-52H2,1-2H3,(H2,104,130)(H2,105,131)(H,106,112)(H,110,136)(H,111,137)(H,113,148)(H,114,132)(H,115,138)(H,116,139)(H,117,142)(H,118,145)(H,119,140)(H,120,144)(H,121,146)(H,122,143)(H,123,141)(H,124,147)(H,125,133)(H,134,135)/t54-,55+,72-,73+,74+,75-,76+,77+,78-,79+,80+,81-,82-,83+,89+/m0/s1
Standard InChI Key: VAJAVNYJWPZPSH-DSSBVUSJSA-N
Associated Targets(non-human)
Endothelin receptor ET-B 31 Activities
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: 2043.19 | Molecular Weight (Monoisotopic): 2041.8536 | 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. Suzawa T, Shibata K, Tanaka T, Matsuda Y, Yamasaki M. (1997) RES-701-1/endothelin-1 hybrid peptide having a potent binding activity for type B receptor, 7 (13): [10.1016/S0960-894X(97)00296-5] |
Source
Source(1):