Details of the Drug

General Information of Drug (ID: DMCRLQZ)

Drug Name

ARQ 621

Synonyms

ARQ 621; 1095253-39-6; ARQ-621; UNII-UU55190C8S; ARQ621; UU55190C8S; (R)-N-(3-AMINOPROPYL)-3-CHLORO-N-(1-(7-CHLORO-4-OXO-3-(PHENYLAMINO)-3,4-DIHYDROQUINAZOLIN-2-YL)BUT-3-YN-1-YL)-2-FLUOROBENZAMIDE; Benzamide, N-(3-aminopropyl)-3-chloro-N-[(1R)-1-[7-chloro-3,4-dihydro-4-oxo-3-(phenylamino)-2-quinazolinyl]-3-butyn-1-yl]-2-fluoro-; SCHEMBL361201; C28H24Cl2FN5O2; DTXSID80148974; EX-A857; UPJSUQWHUVLLNW-XMMPIXPASA-N; MolPort-035-789-699; BCP28395; 2122AH; ZINC68203755; s7355; AKOS032945139; SB19448; NCGC00386362-01; KB-74734

Indication

Disease Entry	ICD 11	Status	REF
Haematological malignancy	2B33.Y	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

552.4

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C28H24Cl2FN5O2
IUPAC Name: N-(3-aminopropyl)-N-[(1R)-1-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-3-chloro-2-fluorobenzamide
Canonical SMILES: C#CC[C@H](C1=NC2=C(C=CC(=C2)Cl)C(=O)N1NC3=CC=CC=C3)N(CCCN)C(=O)C4=C(C(=CC=C4)Cl)F
InChI: InChI=1S/C28H24Cl2FN5O2/c1-2-8-24(35(16-7-15-32)27(37)21-11-6-12-22(30)25(21)31)26-33-23-17-18(29)13-14-20(23)28(38)36(26)34-19-9-4-3-5-10-19/h1,3-6,9-14,17,24,34H,7-8,15-16,32H2/t24-/m1/s1
InChIKey: UPJSUQWHUVLLNW-XMMPIXPASA-N

Cross-matching ID

PubChem CID: 25110841
CAS Number: 1095253-39-6
TTD ID: D07BKR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Kinesin-like protein KIF11 (KIF11)	TTTRP0H	KIF11_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Haematological malignancy

ICD Disease Classification

2B33.Y

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Kinesin-like protein KIF11 (KIF11)	DTT	KIF11	5.72E-26	-1.17	-1.31

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	ClinicalTrials.gov (NCT00825487) Dose Escalation Study of ARQ 621 in Adult Patients With Metastatic Solid Tumors and Hematologic Malignancies. U.S. National Institutes of Health.
2	Kinesins and cancer. Nat Rev Cancer. 2012 Jul 24;12(8):527-39.