Details of the Drug

General Information of Drug (ID: DMD1E4J)

Drug Name
UNC0379
Synonyms
1620401-82-2; 6,7-Dimethoxy-2-(pyrrolidin-1-yl)-N-(5-(pyrrolidin-1-yl)pentyl)quinazolin-4-amine; UNC-0379; CHEMBL3318285; UNC 0379; 6,7-Dimethoxy-2-pyrrolidin-1-yl-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine; C23H35N5O2; 4-Quinazolinamine, 6,7-dimethoxy-2-(1-pyrrolidinyl)-N-[5-(1-pyrrolidinyl)pentyl]-; CS-3345; HY-12335; SCHEMBL22568439; AOB6365; EX-A461; SYN5081; BCP10429; 3362AH; BDBM50051117; MFCD28167817; s7570; ZINC98214604; AKOS025404942; UNC 0379;UNC-0379; CCG-268809; SB19349; NCGC00384189-06; NCGC00384189-10; AK174945; AS-16447; DA-43617; B8009; FT-0699830; A14320; UNC0379 trifluoroacetate salt, >=98% (HPLC)
Indication
Disease Entry ICD 11 Status REF
Hepatocellular carcinoma 2C12.02 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 413.6
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C23H35N5O2
IUPAC Name
6,7-dimethoxy-2-pyrrolidin-1-yl-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine
Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCC3)NCCCCCN4CCCC4)OC
InChI
InChI=1S/C23H35N5O2/c1-29-20-16-18-19(17-21(20)30-2)25-23(28-14-8-9-15-28)26-22(18)24-10-4-3-5-11-27-12-6-7-13-27/h16-17H,3-15H2,1-2H3,(H,24,25,26)
InChIKey
WEXCGGWTIDNVNT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
78357767
ChEBI ID
CHEMBL3318285
TTD ID
DB4D2N
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
SET domain containing 8 (KMT5A) TTGC95K KMT5A_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7 (HSD17B7) OTV7VOV3 DHB7_HUMAN Gene/Protein Processing [2]
Acidic leucine-rich nuclear phosphoprotein 32 family member B (ANP32B) OT3SQMLU AN32B_HUMAN Gene/Protein Processing [2]
Actin, aortic smooth muscle (ACTA2) OTEDLG8E ACTA_HUMAN Gene/Protein Processing [2]
Adenomatous polyposis coli protein 2 (APC2) OTRH91CX APCL_HUMAN Gene/Protein Processing [2]
Apical endosomal glycoprotein (MAMDC4) OTTL3DWT AEGP_HUMAN Gene/Protein Processing [2]
Arginine-glutamic acid dipeptide repeats protein (RERE) OT3G4GBZ RERE_HUMAN Gene/Protein Processing [2]
ATP synthase subunit delta, mitochondrial (ATP5F1D) OTXTAG2V ATPD_HUMAN Gene/Protein Processing [2]
Atrophin-1 (ATN1) OTNZFLKY ATN1_HUMAN Gene/Protein Processing [2]
BCL-6 corepressor-like protein 1 (BCORL1) OTPTFQN5 BCORL_HUMAN Gene/Protein Processing [2]
BolA-like protein 2 (BOLA2) OTVZP6YB BOLA2_HUMAN Gene/Protein Processing [2]
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References

1 Epigenetics and beyond: targeting writers of protein lysine methylation to treat disease. Nat Rev Drug Discov. 2021 Apr;20(4):265-286.
2 Epigenetic siRNA and chemical screens identify SETD8 inhibition as a therapeutic strategy for p53 activation in high-risk neuroblastoma. Cancer Cell. 2017 Jan 9;31(1):50-63.