Details of the Drug

General Information of Drug (ID: DMDBY30)

Drug Name

Nelipepimut S

Synonyms

E75

Indication

Disease Entry	ICD 11	Status	REF
Non-hodgkin lymphoma	2B33.5	Phase 3	[1]
Breast cancer	2C60-2C65	Phase 2	[2]
Gastric adenocarcinoma	2B72	Phase 1	[2]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

995.2

Logarithm of the Partition Coefficient (xlogp)

0.4

Rotatable Bond Count (rotbonds)

32

Hydrogen Bond Donor Count (hbonddonor)

12

Hydrogen Bond Acceptor Count (hbondacc)

13

Chemical Identifiers

Formula: C50H78N10O11
IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCCCN)N
InChI: InChI=1S/C50H78N10O11/c1-8-31(6)42(60-44(64)35(52)21-15-16-22-51)49(69)58-37(25-33-17-11-9-12-18-33)45(65)53-27-41(62)55-40(28-61)48(68)57-36(23-29(2)3)46(66)54-32(7)43(63)56-38(26-34-19-13-10-14-20-34)47(67)59-39(50(70)71)24-30(4)5/h9-14,17-20,29-32,35-40,42,61H,8,15-16,21-28,51-52H2,1-7H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,68)(H,58,69)(H,59,67)(H,60,64)(H,70,71)/t31-,32-,35-,36-,37-,38-,39-,40-,42-/m0/s1
InChIKey: AHOKKYCUWBLDST-QYULHYBRSA-N

Cross-matching ID

Repurposed Drugs (RPD)

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Erbb2 tyrosine kinase receptor (HER2)	TT6EO5L	ERBB2_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Non-hodgkin lymphoma

ICD Disease Classification

2B33.5

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Erbb2 tyrosine kinase receptor (HER2)	DTT	ERBB2	2.78E-03	0.59	4.11

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT01479244) Efficacy and Safety Study of NeuVax (Nelipepimut-S or E75) Vaccine to Prevent Breast Cancer Recurrence. U.S. National Institutes of Health.
2	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3	The HER2 peptide nelipepimut-S (E75) vaccine (NeuVax in breast cancer patients at risk for recurrence: correlation of immunologic data with clinical response. Immunotherapy. 2014;6(5):519-31.