Atosiban
SMILES | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)OCC)C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N)C(C)O |
InChIKey | VWXRQYYUEIYXCZ-UHFFFAOYSA-N |
Chemical properties
Hydrogen bond acceptors | 15 |
Hydrogen bond donors | 11 |
Rotatable bonds | 18 |
Molecular weight (Da) | 993.4 |
Drug properties
Molecular type | Small molecule |
Endogenous/Surrogate | Surrogate |
Approved drug | No |
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
V1A | V1AR | Human | Vasopressin and oxytocin | A | pKi | 8.46 | 8.46 | 8.46 | PDSP Ki database |
V1B | V1BR | Human | Vasopressin and oxytocin | A | pKi | 6.18 | 6.18 | 6.18 | PDSP Ki database |
V2 | V2R | Human | Vasopressin and oxytocin | A | pKi | 6.02 | 6.02 | 6.02 | PDSP Ki database |
OT | OXYR | Human | Vasopressin and oxytocin | A | pKi | 7.09 | 7.33 | 7.57 | PDSP Ki database |
OT | OXYR | Rat | Vasopressin and oxytocin | A | pKi | 7.12 | 7.12 | 7.12 | PDSP Ki database |
V1A | V1AR | Human | Vasopressin and oxytocin | A | pKi | 8.01 | 8.01 | 8.01 | Drug Central |
V1B | V1BR | Human | Vasopressin and oxytocin | A | pKi | 8.13 | 8.13 | 8.13 | Drug Central |
V2 | V2R | Human | Vasopressin and oxytocin | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
OT | OXYR | Human | Vasopressin and oxytocin | A | pKi | 8.1 | 8.1 | 8.1 | Drug Central |
OT | OXYR | Rat | Vasopressin and oxytocin | A | pKi | 8.13 | 8.13 | 8.13 | Drug Central |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |