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]
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
PubChem CID
9941306
CAS Number
160212-35-1
UNII
7M0A29CD8B
DrugBank ID
DB06226
TTD ID
D0F8UV
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

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]
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.