Details of the Drug

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]
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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
UNII: XW0H5LE42K
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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.