Details of the Drug

General Information of Drug (ID: DMKEX7O)

• Drug Name: Plecanatide
• Synonyms: Trulance

Indication

Disease Entry	ICD 11	Status	REF
Chronic idiopathic constipation	DC32	Approved	[1]
Irritable bowel syndrome	DD91.0	Approved	[2]
Crohn disease	DD70	Phase 3	[3]

• Affected Organisms: Humans and other mammals
• ATC Code:
  A06AX07: Plecanatide
  A06AX: Other drugs for constipation
  A06A: DRUGS FOR CONSTIPATION
  A06: DRUGS FOR CONSTIPATION
  A: ALIMENTARY TRACT AND METABOLISM
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1681.9
  Logarithm of the Partition Coefficient (xlogp); -8.2
  Rotatable Bond Count (rotbonds); 28
  Hydrogen Bond Donor Count (hbonddonor); 23
  Hydrogen Bond Acceptor Count (hbondacc); 31
• ADMET Property: Metabolism: The drug is metabolized via the loss of the terminal leucine moiety []
• Chemical Identifiers:
  Formula: C65H104N18O26S4
  IUPAC Name: (2S)-2-[[(1R,4S,7S,10S,13S,16R,19S,22S,25R,32S,38R)-10-(2-amino-2-oxoethyl)-25-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]butanoyl]amino]-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-4-methyl-19-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-7,13-di(propan-2-yl)-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecazabicyclo[14.13.13]dotetracontane-38-carbonyl]amino]-4-methylpentanoic acid
  Canonical SMILES: C[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC(=O)N)C(C)C)CC(C)C)CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)N
  InChI: InChI=1S/C65H104N18O26S4/c1-25(2)15-34-55(98)80-41-24-113-110-21-38(58(101)77-37(65(108)109)16-26(3)4)71-44(87)20-69-62(105)50(30(10)84)83-61(104)40(78-51(94)29(9)70-63(106)48(27(5)6)81-57(100)35(18-43(68)86)76-64(107)49(28(7)8)82-60(41)103)23-112-111-22-39(59(102)73-32(53(96)75-34)11-13-45(88)89)79-54(97)33(12-14-46(90)91)72-56(99)36(19-47(92)93)74-52(95)31(66)17-42(67)85/h25-41,48-50,84H,11-24,66H2,1-10H3,(H2,67,85)(H2,68,86)(H,69,105)(H,70,106)(H,71,87)(H,72,99)(H,73,102)(H,74,95)(H,75,96)(H,76,107)(H,77,101)(H,78,94)(H,79,97)(H,80,98)(H,81,100)(H,82,103)(H,83,104)(H,88,89)(H,90,91)(H,92,93)(H,108,109)/t29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,48-,49-,50-/m0/s1
  InChIKey: NSPHQWLKCGGCQR-DLJDZFDSSA-N
• Cross-matching ID:
  PubChem CID: 70693500
  CAS Number: 467426-54-6
  UNII: 7IK8Z952OK
  DrugBank ID: DB13170
  TTD ID: D07FEC
  ACDINA ID: D00539
• Repurposed Drugs (RPD): Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Guanylyl cyclase C (GUCY2C)	TTLDPRG	GUC2C_HUMAN	Modulator	[4]

Molecular Expression Atlas of This Drug

• ICD Disease Classification: 13 Disease of the digestive system
• Disease Class: ICD-11: DD91 Irritable bowel syndrome
• The Studied Tissue: Rectal colon tissue
• The Studied Disease: Irritable bowel syndrome [ICD-11:DD91.0]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Guanylyl cyclase C (GUCY2C)	DTT	GUCY2C	2.18E-02	-0.31	-0.55

Drug Inactive Ingredient(s) (DIG) and Formulation(s) of This Drug

DIG

DIG Name	DIG ID	PubChem CID	Functional Classification
Magnesium stearate	E00208	11177	lubricant

Pharmaceutical Formulation

Formulation Name	Drug Dosage	Dosage Form	Route
Plecanatide 3 mg tablet	3 mg	Oral Tablet	Oral

Jump to Detail Pharmaceutical Formulation Page of This Drug

References

• [1] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2018
• [2] 2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
• [3] The druggable genome: Evaluation of drug targets in clinical trials suggests major shifts in molecular class and indication. Annu Rev Pharmacol Toxicol. 2014;54:9-26.
• [4] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.