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
CHEBI:94287
CAS Number
571203-78-6
TTD ID
D01IVR
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]
Cystine/glutamate transporter (SLC7A11) OTKJ6PXW XCT_HUMAN Gene/Protein Processing [3]
Denticleless protein homolog (DTL) OTC29RYE DTL_HUMAN Gene/Protein Processing [2]
DNA mismatch repair protein Msh2 (MSH2) OT10H1AB MSH2_HUMAN Gene/Protein Processing [2]
Fumarate hydratase, mitochondrial (FH) OTEQWU6Q FUMH_HUMAN Drug Response [4]
GTPase HRas (HRAS) OTWQN0DP RASH_HUMAN Drug Response [5]
Lathosterol oxidase (SC5D) OT41KMW4 SC5D_HUMAN Gene/Protein Processing [2]
Metalloproteinase inhibitor 1 (TIMP1) OTOXC51H TIMP1_HUMAN Gene/Protein Processing [2]
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 Downregulation of Cx43 reduces cisplatin-induced acute renal injury by inhibiting ferroptosis. Food Chem Toxicol. 2021 Dec;158:112672. doi: 10.1016/j.fct.2021.112672. Epub 2021 Nov 13.
4 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.
5 RAS-RAF-MEK-dependent oxidative cell death involving voltage-dependent anion channels. Nature. 2007 Jun 14;447(7146):864-8. doi: 10.1038/nature05859.