Details of the Drug

General Information of Drug (ID: DM913KS)

Drug Name
Piperazinyl methyl quinazolinone derivative 2
Synonyms PMID30185082-Compound-30
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 547
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C30H31ClN4O4
IUPAC Name
2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
Canonical SMILES
CCOC1=CC=CC=C1N2C(=O)C3=CC=CC=C3N=C2C(C)N4CCN(CC4)C(=O)COC5=CC=C(C=C5)Cl
InChI
InChI=1S/C30H31ClN4O4/c1-3-38-27-11-7-6-10-26(27)35-29(32-25-9-5-4-8-24(25)30(35)37)21(2)33-16-18-34(19-17-33)28(36)20-39-23-14-12-22(31)13-15-23/h4-15,21H,3,16-20H2,1-2H3
InChIKey
BKQFRNYHFIQEKN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11214940
ChEBI ID
CHEMBL401989
CAS Number
571203-78-6
TTD ID
D01IVR
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sigma intracellular receptor 2 (TMEM97) TT9NXW4 SGMR2_HUMAN Ligand [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Acrosin-binding protein (ACRBP) OT0MK3L1 ACRBP_HUMAN Gene/Protein Processing [2]
Biglycan (BGN) OT3AV6IF PGS1_HUMAN Gene/Protein Processing [2]
Collagen alpha-2(I) chain (COL1A2) OTY7G382 CO1A2_HUMAN Gene/Protein Processing [2]
Denticleless protein homolog (DTL) OTC29RYE DTL_HUMAN Gene/Protein Processing [2]
Fumarate hydratase, mitochondrial (FH) OTEQWU6Q FUMH_HUMAN Drug Response [3]
Lathosterol oxidase (SC5D) OT41KMW4 SC5D_HUMAN Gene/Protein Processing [2]
Metalloproteinase inhibitor 1 (TIMP1) OTOXC51H TIMP1_HUMAN Gene/Protein Processing [2]
Phospholipid hydroperoxide glutathione peroxidase GPX4 (GPX4) OTRAFFX2 GPX4_HUMAN Gene/Protein Processing [4]
Serine/threonine-protein kinase D2 (PRKD2) OTIFSVI8 KPCD2_HUMAN Drug Response [5]
Sestrin-2 (SESN2) OT889IXY SESN2_HUMAN Gene/Protein Processing [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The sigma-2 (-2) receptor: a review of recent patent applications: 2013-2018.Expert Opin Ther Pat. 2018 Sep;28(9):655-663.
2 A novel circular RNA confers trastuzumab resistance in human epidermal growth factor receptor 2-positive breast cancer through regulating ferroptosis. Environ Toxicol. 2022 Jul;37(7):1597-1607. doi: 10.1002/tox.23509. Epub 2022 Mar 2.
3 Fumarate hydratase inactivation in hereditary leiomyomatosis and renal cell cancer is synthetic lethal with ferroptosis induction. Cancer Sci. 2018 Sep;109(9):2757-2766. doi: 10.1111/cas.13701. Epub 2018 Jul 20.
4 Protective effect of sestrin2 against iron overload and ferroptosis-induced liver injury. Toxicol Appl Pharmacol. 2019 Sep 15;379:114665. doi: 10.1016/j.taap.2019.114665. Epub 2019 Jul 16.
5 Targeting PKD2 aggravates ferritinophagy-mediated ferroptosis via promoting autophagosome-lysosome fusion and enhances efficacy of carboplatin in lung adenocarcinoma. Chem Biol Interact. 2024 Jan 5;387:110794. doi: 10.1016/j.cbi.2023.110794. Epub 2023 Nov 10.