Details of the Drug

General Information of Drug (ID: DMP9ZT1)

Drug Name
ARQ 736
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
2		 Molecular Weight 674.5
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 9
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 14
Chemical Identifiers
Formula
C25H25N8Na2O8PS
IUPAC Name
disodium;[3-[5-[2-[[(3R)-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenoxy]methyl phosphate
Canonical SMILES
CN1C=CC(=N1)S(=O)(=O)N2CCC[C@H](C2)NC3=NC=CC(=N3)C4=C(N=C5N4C=CO5)C6=CC(=CC=C6)OCOP(=O)([O-])[O-].[Na+].[Na+]
InChI
InChI=1S/C25H27N8O8PS.2Na/c1-31-11-8-21(30-31)43(37,38)32-10-3-5-18(15-32)27-24-26-9-7-20(28-24)23-22(29-25-33(23)12-13-39-25)17-4-2-6-19(14-17)40-16-41-42(34,35)36;;/h2,4,6-9,11-14,18H,3,5,10,15-16H2,1H3,(H,26,27,28)(H2,34,35,36);;/q;2*+1/p-2/t18-;;/m1../s1
InChIKey
HXINDCTZKGGRDE-JPKZNVRTSA-L
Cross-matching ID
PubChem CID
46869123
CAS Number
1228237-57-7
TTD ID
D04AZM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Serine/threonine-protein kinase B-raf (BRAF) TTWCGQT BRAF_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Serine/threonine-protein kinase B-raf (BRAF) DTT BRAF 3.00E-01 0.1 0.2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01225536) Dose Escalation Study of ARQ 736 in Adult Subjects With Advanced Solid Tumors Harboring BRAF and/or NRAS Mutations. U.S. National Institutes of Health.
2 National Cancer Institute Drug Dictionary (drug id 688029).