Details of the Drug

General Information of Drug (ID: DMOFH1M)

Drug Name
Volasertib
Synonyms
Volasertib; 755038-65-4; BI 6727; BI-6727; BI6727 (Volasertib); Volasertib (BI 6727); UNII-6EM57086EA; 6EM57086EA; BI6727; N-{trans-4-[4-(Cyclopropylmethyl)piperazin-1-Yl]cyclohexyl}-4-{[(7r)-7-Ethyl-5-Methyl-8-(1-Methylethyl)-6-Oxo-5,6,7,8-Tetrahydropteridin-2-Yl]amino}-3-Methoxybenzamide; Volasertib [USAN:INN]; IBI; Volasertib (USAN); BI6727,Volasertib; Volasertib(BI6727); BI6727 - Volasertib; Volasertib (BI6727); BI6727 (Volasertib)/; BI 6727 (Volasertib); MLS006011195; SCHEMBL738946; SCHEMBL9888052; SCHEMBL2169101; GTPL7947
Indication
Disease Entry ICD 11 Status REF
Acute myeloid leukaemia 2A60 Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 618.8
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C34H50N8O3
IUPAC Name
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]amino]-3-methoxybenzamide
Canonical SMILES
CC[C@@H]1C(=O)N(C2=CN=C(N=C2N1C(C)C)NC3=C(C=C(C=C3)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)OC)C
InChI
InChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25?,26?,28-/m1/s1
InChIKey
SXNJFOWDRLKDSF-XKHVUIRMSA-N
Cross-matching ID
PubChem CID
10461508
CAS Number
755038-65-4
UNII
6EM57086EA
DrugBank ID
DB12062
TTD ID
D00BYM
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Polo-like kinase 1 (PLK1) TTIYVQP PLK1_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 Acute myeloid leukaemia
ICD Disease Classification 2A60
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Polo-like kinase 1 (PLK1) DTT PLK1 4.16E-07 -0.38 -0.72
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 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. (Target id: 2168).