Details of the Drug

General Information of Drug (ID: DM9EZM0)

Drug Name

Iptacopan

Synonyms

LNP-023; UNII-8E05T07Z6W; 8E05T07Z6W; 1644670-37-0; 4-((2S,4S)-4-ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid; 4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid; 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid; Iptacopan [INN]; CHEMBL4594448; SCHEMBL16400416; GTPL10710; US9682968, Example-26a; BDBM160475; ZINC223246892; compound 41 [PMID: 32073845]; HY-127105; CS-0093107; 4-((2S,4S)-(4-ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl))benzoic acid; Benzoic acid, 4-((2S,4S)-4-ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)-2-piperidinyl)-; JGQ

Indication

Disease Entry	ICD 11	Status	REF
Paroxysmal nocturnal haemoglobinuria	3A21.0	Approved	[1]
IgA nephropathy	MF8Y	Phase 3	[2]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

422.5

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C25H30N2O4
IUPAC Name: 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
Canonical SMILES: CCO[C@H]1CCN([C@@H](C1)C2=CC=C(C=C2)C(=O)O)CC3=C(C=C(C4=C3C=CN4)C)OC
InChI: InChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1
InChIKey: RENRQMCACQEWFC-UGKGYDQZSA-N

Cross-matching ID

PubChem CID: 90467622
CAS Number: 1644670-37-0
UNII: 8E05T07Z6W
DrugBank ID: DB16200
TTD ID: DJ48HT

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
Complement factor B (CFB)	TTA0P7K	CFAB_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Paroxysmal nocturnal haemoglobinuria

ICD Disease Classification

3A21.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Complement factor B (CFB)	DTT	CFB	1.63E-02	0.07	0.13

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	FDA Approved Drug Products from FDA Official Website. 2023. Application Number: 218276
2	ClinicalTrials.gov (NCT04578834) Study of Efficacy and Safety of LNP023 in Primary IgA Nephropathy Patients (APPLAUSE-IgAN). U.S. National Institutes of Health.
3	Discovery of 4-((2 S,4 S)-4-Ethoxy-1-((5-methoxy-7-methyl-1 H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases. J Med Chem. 2020 Jun 11;63(11):5697-5722.