CARBETOCIN

Search structure
Synonyms:
Status: Approved
Entry Type: Protein
Molecule Category: UKNOWN
ATC: H01BB03
UNII: 88TWF8015Y

Structure
InChI Key NSTRIRCPWQHTIA-DTRKZRJBSA-N
Smile CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChI
InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H69N11O12S
Molecular Weight 988.18
AlogP -2.5
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 18.0
Polar Surface Area 362.51
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 69.0

Pharmacology

Action Mechanism of Action Reference
AGONIST Oxytocin receptor agonist PubMed 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
0-41 - - 2 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Postpartum Hemorrhage 3 D006473 ClinicalTrials
Prader-Willi Syndrome 3 D011218 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 59204
ChEMBL CHEMBL3301668
DrugBank DB01282
DrugCentral 495
EPA CompTox DTXSID90897527
FDA SRS 88TWF8015Y
Human Metabolome Database HMDB0015402
Guide to Pharmacology 11169
SureChEMBL SCHEMBL39224
ZINC ZINC000150338703
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