Details of the Drug

General Information of Drug (ID: DMVGLH7)

Drug Name

NSC-341622

Synonyms

66358-49-4; UNII-Q1G3FJ6TLS; NSC314622; Q1G3FJ6TLS; MLS002701805; NSC-314622; 2,3-Dimethoxy-6-methyl-5H-(1,3)dioxolo(4',5':5,6)indeno(1,2-c)isoquinoline-5,12(6H)-dione; NSC 314622; 2,3-Dimethoxy-6-methyl-5H-[1,3]dioxolo[4',5':5,6]indeno[1,2-c]isoquinoline-5,12(6H)-dione; NSC-341622; NCIMech_000446; AC1L75KV; CHEMBL79513; SCHEMBL14147251; CTK5C4398; DTXSID40216582; ZINC1570831; CCG-35623; SMR001565399; NCI60_002710; 5H-[1,6]indeno[1,2-c]isoquinoline-5,12-dione, 2,3-dimethoxy-6-methyl-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

365.3

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C20H15NO6
IUPAC Name: 15,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
Canonical SMILES: CN1C2=C(C3=CC(=C(C=C3C1=O)OC)OC)C(=O)C4=CC5=C(C=C42)OCO5
InChI: InChI=1S/C20H15NO6/c1-21-18-10-5-15-16(27-8-26-15)6-11(10)19(22)17(18)9-4-13(24-2)14(25-3)7-12(9)20(21)23/h4-7H,8H2,1-3H3
InChIKey: LWLNFIXOPOZENE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 329826
CAS Number: 66358-49-4
TTD ID: D0K0WK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
DNA topoisomerase I (TOP1)	TTGTQHC	TOP1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
DNA topoisomerase I (TOP1)	DTT	TOP1	6.65E-01	0.2	0.39

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Synthesis and biological evaluation of 14-(aminoalkyl-aminomethyl)aromathecins as topoisomerase I inhibitors: investigating the hypothesis of share... Bioorg Med Chem. 2009 Oct 15;17(20):7145-55.