Details of the Drug

General Information of Drug (ID: DMA1FRM)

Drug Name
PMID28460551-Compound-3
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 457.5
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C25H23N5O2S
IUPAC Name
3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
Canonical SMILES
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCSC(=N)N
InChI
InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)
InChIKey
DSXXEELGXBCYNQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5083
ChEBI ID
CHEBI:38912
CAS Number
125314-64-9
TTD ID
D0ZG7E

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Protein kinase C alpha (PRKCA) TTFJ8Q1 KPCA_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Caspase-3 (CASP3) OTIJRBE7 CASP3_HUMAN Gene/Protein Processing [2]
Caspase-8 (CASP8) OTA8TVI8 CASP8_HUMAN Gene/Protein Processing [2]
E3 ubiquitin-protein ligase RNF187 (RNF187) OTXTN1HP RN187_HUMAN Protein Interaction/Cellular Processes [3]
Glycogen synthase kinase-3 beta (GSK3B) OTL3L14B GSK3B_HUMAN Gene/Protein Processing [4]
Neurotensin/neuromedin N (NTS) OTPGDNQS NEUT_HUMAN Gene/Protein Processing [5]
Phospholipid-transporting ATPase ABCA1 (ABCA1) OT94G6BQ ABCA1_HUMAN Gene/Protein Processing [6]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Cancer stem cell (CSC) inhibitors: a review of recent patents (2012-2015).Expert Opin Ther Pat. 2017 Jul;27(7):753-761.
2 Differential effects of tumor necrosis factor-alpha and interleukin-1beta on cell death in human articular chondrocytes. Osteoarthritis Cartilage. 2008 Jun;16(6):715-22. doi: 10.1016/j.joca.2007.10.006. Epub 2007 Nov 28.
3 The E3 ubiquitin ligase Trim7 mediates c-Jun/AP-1 activation by Ras signalling. Nat Commun. 2015 Apr 8;6:6782. doi: 10.1038/ncomms7782.
4 Specificity and mechanism of action of some commonly used protein kinase inhibitors. Biochem J. 2000 Oct 1;351(Pt 1):95-105.
5 Protein kinase C inhibitors alter neurotensin receptor binding and function in prostate cancer PC3 cells. Regul Pept. 2008 Apr 10;147(1-3):96-109. doi: 10.1016/j.regpep.2008.01.009. Epub 2008 Feb 11.
6 Stimulation of CD36 and the key effector of reverse cholesterol transport ATP-binding cassette A1 in monocytoid cells by niacin. Biochem Pharmacol. 2004 Feb 1;67(3):411-9. doi: 10.1016/j.bcp.2003.09.014.