Details of the Drug

General Information of Drug (ID: DMUSLW3)

Drug Name

Carbetocin

Synonyms

Carbetocino [INN-Spanish]; Carbetocinum [INN-Latin]; Duratocin (TN); 1-Buttersaeure-2-(3-(4-methoxyphenyl)-L-alanin)oxytocin; 1-{[(3r,6s,9s,12s,15s)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2s)-butan-2-yl]-15-(4-hydroxybenzyl)-16-methyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-l-prolyl-l-leucylglycinamide

Indication

Disease Entry	ICD 11	Status	REF
Postpartum haemorrhage	JA43	Approved	[1]
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Therapeutic Class

Antitocolytic Agents

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

988.2

Logarithm of the Partition Coefficient (xlogp)

-1.1

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Bioavailability: The bioavailability of drug is 80% []
Half-life: The concentration or amount of drug in body reduced by one-half in 40 minutes [2]

Chemical Identifiers

Formula: C45H69N11O12S
IUPAC Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
Canonical SMILES: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCCCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
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
InChIKey: NSTRIRCPWQHTIA-DTRKZRJBSA-N

Cross-matching ID

PubChem CID: 16681432
ChEBI ID: CHEBI:59204
CAS Number: 37025-55-1
DrugBank ID: DB01282
TTD ID: D08FJL

Combinatorial Drugs (CBD)

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Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Oxytocin receptor (OTR)	TTSCIUP	OXYR_HUMAN	Agonist	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Clinical Textbook of Dental Hygiene and Therapy. 2006, P237. By Robert Ireland.
2	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3	Peptide and non-peptide agonists and antagonists for the vasopressin and oxytocin V1a, V1b, V2 and OT receptors: research tools and potential therapeutic agents. Prog Brain Res. 2008;170:473-512.