ATOSIBAN

Search structure
Synonyms:
Status: Approved
Entry Type: Protein
Molecule Category: UNKNOWN
ATC: G02CX01
UNII: 081D12SI0Z

Structure
InChI Key VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Smile CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChI
InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H67N11O12S2
Molecular Weight 994.21
AlogP -3.04
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 11.0
Number of Rotational Bond 18.0
Polar Surface Area 365.67
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 68.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Oxytocin receptor antagonist PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Vasopressin and oxytocin receptor
- 59-372 5 11-397 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Premature Birth 3 D047928 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 90779-69-4
ChEBI 135899
ChEMBL CHEMBL382301
DrugBank DB09059
DrugCentral 3008
EPA CompTox DTXSID8048991
FDA SRS 081D12SI0Z
Guide to Pharmacology 2213
PubChem 5311010
SureChEMBL SCHEMBL34316
ZINC ZINC000169362009
CONTENTS