Details of the Drug

General Information of Drug (ID: DMTV42K)

Drug Name
G1
Synonyms
CHEMBL569766; 1-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone; 1-(4-(6-Bromobenzo[1,3]dioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)-ethanone; SR-01000506928; AC1NT1SF; GTPL1014; SCHEMBL12700948; cid_5322399; cid_3136849; MolPort-003-004-976; ML051; HMS3650I22; ZINC4172149; BDBM50303803; STK330808; AKOS015969580; HY-107216; CS-0027669; UNM000011063001; UNM000000675701; SR-01000506928-1; SR-01000506928-3; 925419-53-0
Indication
Disease Entry ICD 11 Status REF
Lymphoma 2A80-2A86 Phase 1/2 [1]
Solid tumour/cancer 2A00-2F9Z Phase 1/2 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 412.3
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H18BrNO3
IUPAC Name
1-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
Canonical SMILES
CC(=O)C1=CC2=C(C=C1)N[C@H]([C@@H]3[C@H]2C=CC3)C4=CC5=C(C=C4Br)OCO5
InChI
InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1
InChIKey
VHSVKVWHYFBIFJ-HKZYLEAXSA-N
Cross-matching ID
PubChem CID
5322399
ChEBI ID
CHEBI:156296
CAS Number
881639-98-1
TTD ID
D0WM5O
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

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 Agonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
72 kDa type IV collagenase (MMP2) OT5NIWA2 MMP2_HUMAN Gene/Protein Processing [3]
Anillin (ANLN) OTXJY54C ANLN_HUMAN Post-Translational Modifications [4]
Aryl hydrocarbon receptor (AHR) OTFE4EYE AHR_HUMAN Gene/Protein Processing [5]
Caspase-7 (CASP7) OTAPJ040 CASP7_HUMAN Gene/Protein Processing [6]
Choline-phosphate cytidylyltransferase A (PCYT1A) OTMH0YLN PCY1A_HUMAN Post-Translational Modifications [4]
Cytochrome P450 1A1 (CYP1A1) OTE4EFH8 CP1A1_HUMAN Gene/Protein Processing [5]
Cytochrome P450 1B1 (CYP1B1) OTYXFLSD CP1B1_HUMAN Gene/Protein Processing [5]
Dihydropyrimidinase-related protein 1 (CRMP1) OTJDIQ3C DPYL1_HUMAN Post-Translational Modifications [4]
Dihydropyrimidinase-related protein 2 (DPYSL2) OTWNQ74H DPYL2_HUMAN Post-Translational Modifications [4]
DNA cytosine-5)-methyltransferase 1 (DNMT1) OTM2DGTK DNMT1_HUMAN Post-Translational Modifications [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT04130516) Phase 1 Study to Determine the MTD, Safety, Tolerability, PK and Preliminary Anti-tumor Effects of LNS8801alone and in Combination With Pembrolizumab. U.S. National Institutes of Health.
2 Virtual and biomolecular screening converge on a selective agonist for GPR30. Nat Chem Biol. 2006 Apr;2(4):207-12.
3 A nongenomic mechanism for "metalloestrogenic" effects of cadmium in human uterine leiomyoma cells through G protein-coupled estrogen receptor. Arch Toxicol. 2019 Oct;93(10):2773-2785. doi: 10.1007/s00204-019-02544-0. Epub 2019 Aug 29.
4 The G Protein-Coupled Estrogen Receptor Agonist G-1 Inhibits Nuclear Estrogen Receptor Activity and Stimulates Novel Phosphoproteomic Signatures. Toxicol Sci. 2016 Jun;151(2):434-46. doi: 10.1093/toxsci/kfw057. Epub 2016 Mar 29.
5 G protein-coupled receptor 30 ligand G-1 increases aryl hydrocarbon receptor signalling by inhibition of tubulin assembly and cell cycle arrest in human MCF-7 cells. Arch Toxicol. 2016 Aug;90(8):1939-48.
6 Estrogen-mediated inactivation of FOXO3a by the G protein-coupled estrogen receptor GPER. BMC Cancer. 2015 Oct 15;15:702. doi: 10.1186/s12885-015-1699-6.