Details of the Drug

General Information of Drug (ID: DM7TZL0)

Drug Name

INCB054329

Synonyms

1628607-64-6; (S)-6-(3,5-dimethylisoxazol-4-yl)-3-(pyridin-2-yl)-3,4-dihydro-5-oxa-1,2a-diazaacenaphthylen-2(1H)-one; Q50825078; SCHEMBL16038298; INCB54329; US9624241, Example 14; BDBM318469; INCB-54329; EX-A3126; INCB-054329; NSC816024; s8753; NSC-816024; HY-112504; CS-0046160; INCB054329 pound INCB-054329,INCB-54329 pound(c); CC1=NOC(C)=C1C1=CC=C2C3=C1OC[C@H](C=1N=CC=CC=1)N3C(=O)N2; (4S)-7-(3,5-dimethylisoxazol-4-yl)-4-pyridin-2-yl-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazin-2(1H)-one

Indication

Disease Entry	ICD 11	Status	REF
Refractory hematologic malignancy	2A85.5	Phase 1/2	[1]
Solid tumour/cancer	2A00-2F9Z	Phase 1/2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

348.4

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C19H16N4O3
IUPAC Name: (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
Canonical SMILES: CC1=C(C(=NO1)C)C2=C3C4=C(C=C2)NC(=O)N4[C@H](CO3)C5=CC=CC=N5
InChI: InChI=1S/C19H16N4O3/c1-10-16(11(2)26-22-10)12-6-7-14-17-18(12)25-9-15(23(17)19(24)21-14)13-5-3-4-8-20-13/h3-8,15H,9H2,1-2H3,(H,21,24)/t15-/m1/s1
InChIKey: XYLPKCDRAAYATL-OAHLLOKOSA-N

Cross-matching ID

PubChem CID: 90410660
TTD ID: D4Y0IM

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bromodomain and extraterminal domain protein (BET)	TTE4BSY	NOUNIPROTAC	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Breast cancer type 1 susceptibility protein (BRCA1)	OT5BN6VH	BRCA1_HUMAN	Gene/Protein Processing	[3]
Cyclin-dependent kinase inhibitor 1 (CDKN1A)	OTQWHCZE	CDN1A_HUMAN	Gene/Protein Processing	[3]
DNA repair protein RAD51 homolog 1 (RAD51)	OTNVWGC1	RAD51_HUMAN	Gene/Protein Processing	[3]
G1/S-specific cyclin-E1 (CCNE1)	OTLD7UID	CCNE1_HUMAN	Gene/Protein Processing	[3]
Histone H2AX (H2AX)	OT18UX57	H2AX_HUMAN	Gene/Protein Processing	[3]
Poly polymerase 1 (PARP1)	OT310QSG	PARP1_HUMAN	Protein Interaction/Cellular Processes	[3]
Proliferating cell nuclear antigen (PCNA)	OTHZ1RIA	PCNA_HUMAN	Gene/Protein Processing	[3]
Proliferation marker protein Ki-67 (MKI67)	OTA8N1QI	KI67_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	ClinicalTrials.gov (NCT02431260) An Open-Label, Dose-Escalation Study of INCB054329 in Patients With Advanced Malignancies. U.S. National Institutes of Health.
2	The Novel Bromodomain and Extraterminal Domain Inhibitor INCB054329 Induces Vulnerabilities in Myeloma Cells That Inform Rational Combination Strategies. Clin Cancer Res. 2019 Jan 1;25(1):300-311.
3	The BET inhibitor INCB054329 reduces homologous recombination efficiency and augments PARP inhibitor activity in ovarian cancer. Gynecol Oncol. 2018 Jun;149(3):575-584. doi: 10.1016/j.ygyno.2018.03.049. Epub 2018 Mar 20.