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
CHEMBL569766
CAS Number
881639-98-1
UNII
Y3V5BV7OKM
DrugBank ID
DB18091
TTD ID
D0WM5O
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
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
Anillin (ANLN) OTXJY54C ANLN_HUMAN Post-Translational Modifications [3]
Choline-phosphate cytidylyltransferase A (PCYT1A) OTMH0YLN PCY1A_HUMAN Post-Translational Modifications [3]
DNA replication licensing factor MCM2 (MCM2) OTGGORIQ MCM2_HUMAN Post-Translational Modifications [3]
E2F-associated phosphoprotein (EAPP) OTDPUE6Y EAPP_HUMAN Post-Translational Modifications [3]
EF-hand domain-containing protein D2 (EFHD2) OTM9VMN3 EFHD2_HUMAN Post-Translational Modifications [3]
Eukaryotic translation initiation factor 3 subunit B (EIF3B) OTF67VPH EIF3B_HUMAN Post-Translational Modifications [3]
Eukaryotic translation initiation factor 4 gamma 1 (EIF4G1) OT2CF1E6 IF4G1_HUMAN Post-Translational Modifications [3]
Eukaryotic translation initiation factor 5 (EIF5) OT79PQUN IF5_HUMAN Post-Translational Modifications [3]
Forkhead box protein O3 (FOXO3) OTHXQG4P FOXO3_HUMAN Protein Interaction/Cellular Processes [4]
General transcription factor II-I (GTF2I) OTUYL1TQ GTF2I_HUMAN Post-Translational Modifications [3]
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 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.
4 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.