LINACLOTIDE

Search structure
Trade Names:
Synonyms:
Status: Approved (2012)
Entry Type: Protein
Molecule Category: Parent
ATC: A06AX04
UNII: N0TXR0XR5X

Structure
InChI Key KXGCNMMJRFDFNR-WDRJZQOASA-N
Smile C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2
InChI
InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C59H79N15O21S6
Molecular Weight 1526.77
AlogP None
Hydrogen Bond Acceptor None
Hydrogen Bond Donor None
Number of Rotational Bond None
Polar Surface Area None
Molecular species None
Aromatic Rings None
Heavy Atoms None

Pharmacology

Action Mechanism of Action Reference
AGONIST Heat-stable enterotoxin receptor agonist
Primary Target
Guanylyl cyclase-C
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 5.221
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - 1.12-24.77

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Adenoma 2 D000236 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials

Related Entries

Salt

Side Effects from Label

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Gastrointestinal disorders
36.43
General disorders and administration site conditions
18.37
Injury, poisoning and procedural complications
17.13
Nervous system disorders
4.96
Vascular disorders
2.73
Musculoskeletal and connective tissue disorders
2.39
Skin and subcutaneous tissue disorders
2.33
Investigations
2.21
Psychiatric disorders
2.17
Cardiac disorders
2.14

Cross References

Resources Reference
CAS NUMBER 851199-59-2
ChEBI 68551
ChEMBL CHEMBL3301675
DrugBank DB08890
DrugCentral 4622
EPA CompTox DTXSID90234256
FDA SRS N0TXR0XR5X
Guide to Pharmacology 5017
PubChem 16158208
SureChEMBL SCHEMBL13114620
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