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]
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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
TTD ID: DB4D2N

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]

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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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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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.