Details of the Drug

General Information of Drug (ID: DMB38KH)

Drug Name

Elisidepsin

Synonyms

Irvalec; Elisidepsin trifluoroacetate; PM-02734; Erbb3 tyrosine kinase receptor inhibitor (cancer), PharmaMar; Kahalalide therapy (solid tumor), PharmaMar

Indication

Disease Entry	ICD 11	Status	REF
Psoriasis vulgaris	EA90	Phase 2	[1]
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Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1477.9

Logarithm of the Partition Coefficient (xlogp)

7.4

Rotatable Bond Count (rotbonds)

33

Hydrogen Bond Donor Count (hbonddonor)

14

Hydrogen Bond Acceptor Count (hbondacc)

17

Chemical Identifiers

Formula: C75H124N14O16
IUPAC Name: (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(4S)-4-methylhexanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
Canonical SMILES: CC[C@H](C)CCC(=O)N[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]2[C@H](OC(=O)[C@@H](NC(=O)/C(=C/C)/NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC2=O)[C@@H](C)CC)C(C)C)CC3=CC=CC=C3)C(C)C)C
InChI: InChI=1S/C75H124N14O16/c1-20-43(15)33-34-53(91)80-54(38(5)6)68(97)87-61(46(18)90)72(101)82-56(40(9)10)69(98)83-57(41(11)12)74(103)89-36-28-32-52(89)66(95)78-50(31-27-35-76)64(93)85-59(44(16)21-2)71(100)88-62-47(19)105-75(104)58(42(13)14)84-63(92)49(23-4)77-65(94)51(37-48-29-25-24-26-30-48)79-67(96)55(39(7)8)81-70(99)60(45(17)22-3)86-73(62)102/h23-26,29-30,38-47,50-52,54-62,90H,20-22,27-28,31-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(H,88,100)/b49-23-/t43-,44-,45-,46+,47+,50-,51-,52+,54+,55+,56-,57+,58-,59+,60+,61-,62+/m0/s1
InChIKey: ZNVCPJPCKSJWDH-UCTDCHLSSA-N

Cross-matching ID

PubChem CID: 9855343
ChEBI ID: CHEBI:83152
TTD ID: D08GIM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Erbb3 tyrosine kinase receptor (Erbb-3)	TTDC8N2	ERBB3_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Psoriasis vulgaris

ICD Disease Classification

EA90

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Erbb3 tyrosine kinase receptor (Erbb-3)	DTT	ERBB3	7.21E-05	-0.32	-0.62

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	First-in-human, phase I study of elisidepsin (PM02734) administered as a 30-min or as a 3-hour intravenous infusion every three weeks in patients with advanced solid tumors. Invest New Drugs. 2015 Aug;33(4):901-10.
2	Molecular pharmacodynamics of PM02734 (elisidepsin) as single agent and in combination with erlotinib; synergistic activity in human non-small cell lung cancer cell lines and xenograft models. Eur J Cancer. 2009 Jul;45(10):1855-64.