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
CHEMBL282748
CAS Number
180977-44-0
TTD ID
D0D0WF
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

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]
Superoxide dismutase , mitochondrial (SOD2) OTIWXGZ9 SODM_HUMAN Gene/Protein Processing [3]
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.