Details of the Drug

General Information of Drug (ID: DM5S4DL)

Drug Name

Forigerimod

Synonyms

CEP-33457

Indication

Disease Entry	ICD 11	Status	REF
Systemic lupus erythematosus	4A40.0	Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

2638.9

Logarithm of the Partition Coefficient (xlogp)

-10.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C117H181N34O32PS
IUPAC Name: (4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S,5S)-5-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-8-carbamimidamido-3,4-dioxo-2-(phosphonoamino)octoxy]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C(=O)[C@H](CONCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)O)NP(=O)(O)O)NC(=O)[C@H](CCCNC(=N)N)N
InChI: InChI=1S/C117H181N34O32PS/c1-9-64(5)94(148-99(163)75(120)24-18-47-128-115(121)122)112(176)144-85(56-71-57-127-62-132-71)106(170)139-80(44-51-185-8)103(167)147-93(63(3)4)110(174)143-83(54-69-32-38-73(154)39-33-69)105(169)146-87(60-152)108(172)138-78(25-14-16-45-118)101(165)137-76(27-19-48-129-116(123)124)96(160)97(161)88(150-184(180,181)182)61-183-133-59-91(157)135-81(26-15-17-46-119)113(177)151-50-21-29-89(151)109(173)140-77(28-20-49-130-117(125)126)100(164)131-58-90(156)136-82(53-68-30-36-72(153)37-31-68)104(168)134-66(7)98(162)142-84(52-67-22-12-11-13-23-67)107(171)149-95(65(6)10-2)111(175)141-79(42-43-92(158)159)102(166)145-86(114(178)179)55-70-34-40-74(155)41-35-70/h11-13,22-23,30-41,57,62-66,75-89,93-95,133,152-155H,9-10,14-21,24-29,42-56,58-61,118-120H2,1-8H3,(H,127,132)(H,131,164)(H,134,168)(H,135,157)(H,136,156)(H,137,165)(H,138,172)(H,139,170)(H,140,173)(H,141,175)(H,142,162)(H,143,174)(H,144,176)(H,145,166)(H,146,169)(H,147,167)(H,148,163)(H,149,171)(H,158,159)(H,178,179)(H4,121,122,128)(H4,123,124,129)(H4,125,126,130)(H3,150,180,181,182)/t64-,65-,66-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,93-,94-,95-/m0/s1
InChIKey: LSLBZWAEEUGETG-GGVFYUGVSA-N

Cross-matching ID

PubChem CID: 56841982
CAS Number: 497156-60-2
DrugBank ID: DB12490
TTD ID: D0W5LC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Signal transduction unspecific (ST)	TTPVYKI	NOUNIPROTAC	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT01240694) A Long-Term Study of the Safety and Tolerability of Repeated Administration of CEP-33457 in Patients With Systemic Lupus Erythematosus. U.S. National Institutes of Health.
2	Spliceosomal peptide P140 for immunotherapy of systemic lupus erythematosus: results of an early phase II clinical trial. Arthritis Rheum. 2008 Dec;58(12):3873-83.