Details of the Drug

General Information of Drug (ID: DM2KITF)

Drug Name

LY335979

Synonyms

Zosuquidar HCl; Zosuquidar Trihydrochloride; LY 335979; LY-335979; Zosuquidar (TN); Zosuquidar trihydrochloride (USAN); RS-33295-198; Zosuquidar trihydrochloride, RS-33295-198, LY335979; (R)-4-((1aR,6R,10bS)-1,2-Difluoro-1,1a,6,10b-tetrahydrodibenzo(a,e)cyclopropa(c)cycloheptan-6-yl)-alpha-((5-quinoloyloxy)methyl)-1-piperazineethanol, trihydrochloride

Indication

Disease Entry	ICD 11	Status	REF
Acute myeloid leukaemia	2A60	Discontinued in Phase 3	[1]
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Therapeutic Class

Anticancer Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

637

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

6

Hydrogen Bond Donor Count

4

Hydrogen Bond Acceptor Count

7

Chemical Identifiers

Formula: C32H34Cl3F2N3O2
IUPAC Name: (2R)-1-[4-[(2R,4S)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol;trihydrochloride
Canonical SMILES: C1CN(CCN1C[C@H](COC2=CC=CC3=C2C=CC=N3)O)C4C5=CC=CC=C5[C@H]6[C@H](C6(F)F)C7=CC=CC=C47.Cl.Cl.Cl
InChI: InChI=1S/C32H31F2N3O2.3ClH/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27;;;/h1-14,21,29-31,38H,15-20H2;3*1H/t21-,29-,30+,31?;;;/m1.../s1
InChIKey: ZPFVQKPWGDRLHL-ZLYBXYBFSA-N

Cross-matching ID

PubChem CID: 153997
CAS Number: 167465-36-3
DrugBank ID: DB06191
TTD ID: D06DCL

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Multidrug resistance protein 1 (ABCB1)	TT3OT40	MDR1_HUMAN	Modulator	[2]
Multidrug resistance protein 3 (ABCB4)	TTJUXV6	MDR3_HUMAN	Modulator	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
ATP-dependent translocase ABCB1 (ABCB1)	OTEJROBO	MDR1_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

Acute myeloid leukaemia

ICD Disease Classification

2A60

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Multidrug resistance protein 1 (ABCB1)	DTT	ABCB1	3.12E-33	-0.83	-1.04

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800005159)
2	A Phase I trial of a potent P-glycoprotein inhibitor, zosuquidar trihydrochloride (LY335979), administered intravenously in combination with doxoru... Clin Cancer Res. 2004 May 15;10(10):3265-72.
3	Clinical disposition, metabolism and in vitro drug-drug interaction properties of omadacycline. Xenobiotica. 2017 Aug;47(8):682-696. doi: 10.1080/00498254.2016.1213465. Epub 2016 Aug 8.