Details of the Drug

General Information of Drug (ID: DMMEC9D)

Drug Name
G15
Synonyms G-15
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 370.2
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H16BrNO2
IUPAC Name
(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
Canonical SMILES
C1C=C[C@@H]2[C@H]1[C@@H](NC3=CC=CC=C23)C4=CC5=C(C=C4Br)OCO5
InChI
InChI=1S/C19H16BrNO2/c20-15-9-18-17(22-10-23-18)8-14(15)19-13-6-3-5-11(13)12-4-1-2-7-16(12)21-19/h1-5,7-9,11,13,19,21H,6,10H2/t11-,13-,19+/m0/s1
InChIKey
YOLTZIVRJAPVPH-MJLGCCKJSA-N
Cross-matching ID
PubChem CID
7433743
ChEBI ID
CHEMBL583543
CAS Number
1161002-05-6
TTD ID
D02WIL
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
G-protein coupled estrogen receptor 1 (GPER1) TTDSB34 GPER1_HUMAN Antagonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Inhibitor of nuclear factor kappa-B kinase subunit alpha (CHUK) OTLF4ZB1 IKKA_HUMAN Post-Translational Modifications [3]
M-phase inducer phosphatase 3 (CDC25C) OTPQI71S MPIP3_HUMAN Gene/Protein Processing [3]
Microtubule-associated proteins 1A/1B light chain 3B (MAP1LC3B) OTUYHB84 MLP3B_HUMAN Protein Interaction/Cellular Processes [3]
Mitogen-activated protein kinase 1 (MAPK1) OTH85PI5 MK01_HUMAN Post-Translational Modifications [3]
Mitogen-activated protein kinase 3 (MAPK3) OTCYKGKO MK03_HUMAN Post-Translational Modifications [3]
Poly polymerase 1 (PARP1) OT310QSG PARP1_HUMAN Protein Interaction/Cellular Processes [3]
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References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3320).
2 In vivo effects of a GPR30 antagonist. Nat Chem Biol. 2009 Jun;5(6):421-7.
3 G15, a GPR30 antagonist, induces apoptosis and autophagy in human oral squamous carcinoma cells. Chem Biol Interact. 2013 Nov 25;206(2):375-84. doi: 10.1016/j.cbi.2013.10.014. Epub 2013 Oct 23.