Details of the Drug

General Information of Drug (ID: DM1CG0J)

Drug Name
GGTI-298
Synonyms
GGTI298; GGTI-298; Ggti 298; 180977-44-0; CHEMBL282748; N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-Leucine methyl ester, TFA; (S)-methyl 2-(4-((R)-2-amino-3-mercaptopropylamino)-2-(naphthalen-1-yl)benzamido)-4-methylpentanoate; SCHEMBL4283635; CHEBI:124997; EX-A2390; ZINC1488051; BCP24854; BDBM50076138; AKOS032945065; CS-6098; NCGC00165800-01; HY-100876; BRD-K19669037-019-01-3; 2-[4-((R)-2-Amino-3-mercapto-propylamino)-2-naphthalen-1-yl-benzoylamino]-4-methyl-pentanoic acid (S)-methyl ester
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 479.6
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C27H33N3O3S
IUPAC Name
methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate
Canonical SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C27H33N3O3S/c1-17(2)13-25(27(32)33-3)30-26(31)23-12-11-20(29-15-19(28)16-34)14-24(23)22-10-6-8-18-7-4-5-9-21(18)22/h4-12,14,17,19,25,29,34H,13,15-16,28H2,1-3H3,(H,30,31)/t19-,25+/m1/s1
InChIKey
XVWPFYDMUFBHBF-CLOONOSVSA-N
Cross-matching ID
PubChem CID
9811606
ChEBI ID
CHEBI:124997
CAS Number
180977-44-0
TTD ID
D0D0WF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Geranylgeranyl transferase I (GGTase-I) TTX20QP PGTB1_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
C-C motif chemokine 2 (CCL2) OTAD2HEL CCL2_HUMAN Gene/Protein Processing [2]
Krueppel-like factor 2 (KLF2) OTIP1UFX KLF2_HUMAN Gene/Protein Processing [2]
Nitric oxide synthase, inducible (NOS2) OTKKIOJ1 NOS2_HUMAN Gene/Protein Processing [3]
Superoxide dismutase , mitochondrial (SOD2) OTIWXGZ9 SODM_HUMAN Gene/Protein Processing [3]
Tissue factor (F3) OT3MSU3B TF_HUMAN Gene/Protein Processing [2]
Transferrin receptor protein 1 (TFRC) OT8ZPBDL TFR1_HUMAN Gene/Protein Processing [3]
Transforming protein RhoA (RHOA) OT6YOJ9N RHOA_HUMAN Protein Interaction/Cellular Processes [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The geranylgeranyltransferase-I inhibitor GGTI-298 arrests human tumor cells in G0/G1 and induces p21(WAF1/CIP1/SDI1) in a p53-independent manner. J Biol Chem. 1997 Oct 24;272(43):27224-9.
2 Simvastatin has an anti-inflammatory effect on macrophages via upregulation of an atheroprotective transcription factor, Kruppel-like factor 2. Cardiovasc Res. 2008 Apr 1;78(1):175-84.
3 Statin-induced inhibition of breast cancer proliferation and invasion involves attenuation of iron transport: intermediacy of nitric oxide and antioxidant defence mechanisms. FEBS J. 2014 Aug;281(16):3719-38.
4 Simvastatin potentiates tumor necrosis factor alpha-mediated apoptosis of human vascular endothelial cells via the inhibition of the geranylgeranylation of RhoA. Life Sci. 2006 Sep 5;79(15):1484-92. doi: 10.1016/j.lfs.2006.04.019. Epub 2006 Apr 29.