Details of the Drug

General Information of Drug (ID: DM7MUJ3)

Drug Name

HITOPK-032

Synonyms

HI-TOPK-32; HI-TOPK-032; C20H11N5OS; N-(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)thiophene-2-carboxamide; 799819-78-6; N-(12-cyano-2-indolizino[2,3-b]quinoxalinyl)-2-thiophenecarboxamide; AC1LYXW6; HI-TOPC-032; SCHEMBL15270774; DTXSID00365681; AOB1064; SYN5181; MolPort-002-572-638; ACN-S001950; ZINC2320807; STK548195; AKOS005476059; CS-6900; MCULE-6063579279; ACN-001741; AS-16541; HY-101550; B5640; J3.626.778J

Indication

Disease Entry	ICD 11	Status	REF
Nasopharyngeal carcinoma	2B6B	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

369.4

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C20H11N5OS
IUPAC Name: N-(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)thiophene-2-carboxamide
Canonical SMILES: C1=CC=C2C(=C1)N=C3C(=C4C=C(C=CN4C3=N2)NC(=O)C5=CC=CS5)C#N
InChI: InChI=1S/C20H11N5OS/c21-11-13-16-10-12(22-20(26)17-6-3-9-27-17)7-8-25(16)19-18(13)23-14-4-1-2-5-15(14)24-19/h1-10H,(H,22,26)
InChIKey: BCSBXWKRZUPFHW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1936439
CAS Number: 799819-78-6
TTD ID: D06DPJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
PDZ binding kinase (PBK)	TTMY6BZ	TOPK_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	PDZ binding kinase (PBK) is a theranostic target for nasopharyngeal carcinoma: driving tumor growth via ROS signaling and correlating with patient survival.Oncotarget. 2016 May 3;7(18):26604-16.