Details of the Drug

General Information of Drug (ID: DM4FW2E)

Drug Name

LMP400

Synonyms

INDOTECAN; 915303-09-2; UNII-BTA69L5M8D; NSC-724998; BTA69L5M8D; 2,3-dimethoxy-6-(3-morpholinopropyl)-5H-[1,3]dioxolo[4',5':5,6]indeno[1,2-c]isoquinoline-5,12(6H)-dione; LMP-400; NSC724998; Indotecan(LMP400); Indotecan (LMP400); CHEMBL216462; SCHEMBL7712572; DTXSID90238613; BCP34018; EX-A3020; Indotecan hydrochloride (LMP-400); ZB1545; SB16793; HY-18351; CS-0007476; LMP400; LMP-400; LMP 400; Q27274872; 3-[(Morpholine)-1-propyl]-5,3-dimethoxy-8,9-meth ylenedioxy-5,11-dioxo-11H-indeno[1,2-c]isoquinoline

Indication

Disease Entry	ICD 11	Status	REF
Lymphoma	2A80-2A86	Phase 1	[1]
Neoplasm	2A00-2F9Z	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

478.5

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C26H26N2O7
IUPAC Name: 15,16-dimethoxy-20-(3-morpholin-4-ylpropyl)-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: COC1=C(C=C2C(=C1)C3=C(C4=CC5=C(C=C4C3=O)OCO5)N(C2=O)CCCN6CCOCC6)OC
InChI: InChI=1S/C26H26N2O7/c1-31-19-10-15-18(13-20(19)32-2)26(30)28(5-3-4-27-6-8-33-9-7-27)24-16-11-21-22(35-14-34-21)12-17(16)25(29)23(15)24/h10-13H,3-9,14H2,1-2H3
InChIKey: FMFIFGLHVOZDEL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11533060
CAS Number: 915303-09-2
TTD ID: DV3WF1

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
DNA topoisomerase I (TOP1)	TTGTQHC	TOP1_HUMAN	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cellular tumor antigen p53 (TP53)	OTIE1VH3	P53_HUMAN	Drug Response	[3]
Histone H2AX (H2AX)	OT18UX57	H2AX_HUMAN	Gene/Protein Processing	[3]
Serine/threonine-protein kinase ATR (ATR)	OTH0OP1J	ATR_HUMAN	Drug Response	[3]
Serine/threonine-protein kinase Chk1 (CHEK1)	OTTTI622	CHK1_HUMAN	Gene/Protein Processing	[3]
Serine/threonine-protein kinase Chk2 (CHEK2)	OT8ZPCNS	CHK2_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Lymphoma

ICD Disease Classification

2A80-2A86

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

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References

1	ClinicalTrials.gov (NCT01794104) Indenoisoquinoline LMP400 for Advanced Solid Tumors and Lymphomas. U.S. National Institutes of Health.
2	Targeting Topoisomerase I in the Era of Precision Medicine. Clin Cancer Res. 2019 Nov 15;25(22):6581-6589.
3	ATR inhibitors VE-821 and VX-970 sensitize cancer cells to topoisomerase i inhibitors by disabling DNA replication initiation and fork elongation responses. Cancer Res. 2014 Dec 1;74(23):6968-79.