Details of the Drug

General Information of Drug (ID: DM5FCO4)

Drug Name

Elpamotide

Synonyms

OTS-102; VEGFR2-169; Epitope peptide vaccine (pancreatic cancer), Wakayama University; VEGFR2-epitope peptide, Wakayama

Indication

Disease Entry	ICD 11	Status	REF
Biliary cancer	2E92.7	Phase 1/2	[1]
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Drug Type

Vaccine

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1073.2

Logarithm of the Partition Coefficient (xlogp)

-6

Rotatable Bond Count (rotbonds)

33

Hydrogen Bond Donor Count (hbonddonor)

15

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C47H76N16O13
IUPAC Name: (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCN=C(N)N)N
InChI: InChI=1S/C47H76N16O13/c1-5-25(4)37(45(75)76)62-40(70)28(15-10-18-55-47(52)53)58-41(71)30(21-33(49)64)57-34(65)23-56-39(69)31(22-35(66)67)60-43(73)32-16-11-19-63(32)44(74)36(24(2)3)61-42(72)29(20-26-12-7-6-8-13-26)59-38(68)27(48)14-9-17-54-46(50)51/h6-8,12-13,24-25,27-32,36-37H,5,9-11,14-23,48H2,1-4H3,(H2,49,64)(H,56,69)(H,57,65)(H,58,71)(H,59,68)(H,60,73)(H,61,72)(H,62,70)(H,66,67)(H,75,76)(H4,50,51,54)(H4,52,53,55)/t25-,27-,28-,29-,30-,31-,32-,36-,37-/m0/s1
InChIKey: ZAJHBCDPAUKEPU-GIKXZWSFSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Vascular endothelial growth factor receptor 2 (KDR)	TTUTJGQ	VGFR2_HUMAN	Not Available	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Biliary cancer

ICD Disease Classification

2E92.7

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Vascular endothelial growth factor receptor 2 (KDR)	DTT	KDR	1.98E-01	0.11	0.2

Molecular Expression Atlas (MEA)

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References

1	ClinicalTrials.gov (NCT00655785) Antiangiogenic Peptide Vaccine Therapy With Gemcitabine in Treating Patient With Pancreatic Cancer (Phase1/2). U.S. National Institutes of Health.
2	Clinical phase I study of elpamotide, a peptide vaccine for vascular endothelial growth factor receptor 2, in patients with advanced solid tumors. Cancer Sci. 2012 Dec;103(12):2135-8.