Details of the Drug

General Information of Drug (ID: DMW72NJ)

Drug Name

ASP3026

Synonyms

ASP3026; 1097917-15-1; ASP-3026; ASP 3026; N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine; UNII-HP4L6MXF10; HP4L6MXF10; 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine; MGGBYMDAPCCKCT-UHFFFAOYSA-N; MLS006011176; GTPL7740; SCHEMBL2827739; CHEMBL3545360; C29H40N8O3S; QCR-144; EX-A140; DTXSID90149038; AOB6601; MolPort-028-720-342; BCP06436; 2229AH; ZINC68120928; s8054

Indication

Disease Entry	ICD 11	Status	REF
Diffuse large B-cell lymphoma	2A81	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

580.7

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C29H40N8O3S
IUPAC Name: 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
Canonical SMILES: CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=N2)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC
InChI: InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)
InChIKey: MGGBYMDAPCCKCT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 25134326
CAS Number: 1097917-15-1
DrugBank ID: DB12729
TTD ID: D09GEK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
ALK tyrosine kinase receptor (ALK)	TTPMQSO	ALK_HUMAN	Modulator	[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

Diffuse large B-cell lymphoma

ICD Disease Classification

2A81

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
ALK tyrosine kinase receptor (ALK)	DTT	ALK	7.19E-15	0.18	0.61

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7740).