General Information of Drug (ID: DM4T9RS)

Drug Name
ATN-161
Synonyms PHSCN; PHSCN, University of Michigan; Angiogenesis inhibitors (cancer), Attenuon; Integrin antagonists (cancer), Attenuon; Ac-PHSCN-NH2, University of Michigan
Indication
Disease Entry ICD 11 Status REF
Renal cell carcinoma 2C90 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 597.6
Logarithm of the Partition Coefficient (xlogp) -4.7
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C23H35N9O8S
IUPAC Name
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamide
Canonical SMILES
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N
InChI
InChI=1S/C23H35N9O8S/c1-11(34)32-4-2-3-17(32)23(40)29-14(5-12-7-26-10-27-12)20(37)30-15(8-33)21(38)31-16(9-41)22(39)28-13(19(25)36)6-18(24)35/h7,10,13-17,33,41H,2-6,8-9H2,1H3,(H2,24,35)(H2,25,36)(H,26,27)(H,28,39)(H,29,40)(H,30,37)(H,31,38)/t13-,14-,15-,16-,17-/m0/s1
InChIKey
MMHDBUJXLOFTLC-WOYTXXSLSA-N
Cross-matching ID
PubChem CID
9960285
CAS Number
262438-43-7
DrugBank ID
DB05491
TTD ID
D00QVT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Integrin alpha-5/beta-1 (ITGA5/B1) TTH4QIS ITA5_HUMAN-ITB1_HUMAN Antagonist [2]
Integrin alpha-V/beta-3 (ITGAV/B3) TT69TQN ITAV_HUMAN-ITB3_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Renal cell carcinoma
ICD Disease Classification 2C90
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Integrin alpha-5/beta-1 (ITGA5/B1) DTT ITGA5-ITGB1 2.88E-04 0.22 1.11
Integrin alpha-V/beta-3 (ITGAV/B3) DTT ITGAV-ITGB3 5.75E-01 -0.24 -0.5
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00131651) ATN-161 in Advanced Renal Cell Cancer. U.S. National Institutes of Health.
2 A non-RGD-based integrin binding peptide (ATN-161) blocks breast cancer growth and metastasis in vivo. Mol Cancer Ther. 2006 Sep;5(9):2271-80.