Details of the Drug

General Information of Drug (ID: DM8RD4T)

Drug Name

EC0489

Synonyms

EC-0489

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

2550.7

Logarithm of the Partition Coefficient (xlogp)

-16.3

Rotatable Bond Count (rotbonds)

68

Hydrogen Bond Donor Count (hbonddonor)

38

Hydrogen Bond Acceptor Count (hbondacc)

52

Chemical Identifiers

Formula: C111H156N22O43S2
IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES: CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)NNC(=O)OCCSSC[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)NC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)NCC1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O)CC)OC)C(=O)OC)O
InChI: InChI=1S/C111H156N22O43S2/c1-6-107(172)39-52-40-110(104(170)175-5,89-57(29-33-132(46-52)51-107)56-11-8-9-12-60(56)120-89)59-37-58-68(38-75(59)174-4)131(3)101-109(58)31-34-133-32-10-30-108(7-2,100(109)133)102(168)111(101,173)103(169)129-130-106(171)176-35-36-177-178-50-67(99(166)167)126-96(162)63(19-25-78(145)116-45-71(139)85(153)88(156)74(142)49-136)122-95(161)65(22-28-81(149)150)124-93(159)62(18-24-77(144)115-44-70(138)84(152)87(155)73(141)48-135)121-94(160)64(21-27-80(147)148)123-92(158)61(17-23-76(143)114-43-69(137)83(151)86(154)72(140)47-134)119-79(146)26-20-66(98(164)165)125-91(157)53-13-15-54(16-14-53)113-41-55-42-117-90-82(118-55)97(163)128-105(112)127-90/h8-16,30,37-38,42,52,61-67,69-74,83-88,100-102,113,120,134-142,151-156,168,172-173H,6-7,17-29,31-36,39-41,43-51H2,1-5H3,(H,114,143)(H,115,144)(H,116,145)(H,119,146)(H,121,160)(H,122,161)(H,123,158)(H,124,159)(H,125,157)(H,126,162)(H,129,169)(H,130,171)(H,147,148)(H,149,150)(H,164,165)(H,166,167)(H3,112,117,127,128,163)/t52-,61-,62-,63-,64-,65-,66-,67-,69-,70-,71-,72+,73+,74+,83+,84+,85+,86+,87+,88+,100-,101+,102+,107-,108+,109+,110-,111-/m0/s1
InChIKey: PHCAWPRQWLBYTH-HCDHKMFTSA-N

Cross-matching ID

PubChem CID: 25229525
TTD ID: D06CVN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Folate receptor alpha (FOLR1)	TTVC37M	FOLR1_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Folate receptor alpha (FOLR1)	DTT	FOLR1	1.85E-04	-1.41	-1.75

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	ClinicalTrials.gov (NCT00852189) Study of EC0489 for the Treatment of Refractory or Metastatic Tumors. U.S. National Institutes of Health.
2	National Cancer Institute Drug Dictionary (drug id 638649).