Details of the Drug

General Information of Drug (ID: DMMKW8L)

Drug Name
ASTX660
Synonyms
YCXOHEXZVKOGEV-DNRQZRRGSA-N; 1799328-86-1; SCHEMBL16830758; CS-8216; HY-109565; 1-(6-(4-fluorobenzyl)-5-(hydroxymethyl)-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl)-2-((2R,5R)-5-methyl-2-(((R)-3-methylmorpholino)methyl)piperazin-1-yl)ethan-1-one
Indication
Disease Entry ICD 11 Status REF
Lymphoma 2A80-2A86 Phase 2 [1]
Solid tumour/cancer 2A00-2F9Z Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 539.7
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C30H42FN5O3
IUPAC Name
1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
Canonical SMILES
C[C@@H]1CN([C@H](CN1)CN2CCOC[C@H]2C)CC(=O)N3CC(C4=C3C=C(C(=N4)CO)CC5=CC=C(C=C5)F)(C)C
InChI
InChI=1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/t20-,21-,25-/m1/s1
InChIKey
YCXOHEXZVKOGEV-DNRQZRRGSA-N
Cross-matching ID
PubChem CID
118169620
ChEBI ID
CHEMBL4173974
CAS Number
1799328-86-1
UNII
2LHZ9ZC3YO
DrugBank ID
DB16160
TTD ID
D01NUR
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Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
XIAP messenger RNA (XIAP mRNA) TTK3WBU XIAP_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)