Details of the Drug

General Information of Drug (ID: DMLXFHD)

Drug Name
BS-194
Synonyms CDK inhibitors (cancer), Imperial College London/Emory University
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 385.5
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H27N5O3
IUPAC Name
(2S,3S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol
Canonical SMILES
CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)N[C@@H](CO)[C@@H](CO)O
InChI
InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
InChIKey
KRIWIRSMQRQYJG-DLBZAZTESA-N
Cross-matching ID
PubChem CID
25125014
ChEBI ID
CHEMBL1234833
CAS Number
1092443-55-4
TTD ID
D01MNK
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin-dependent kinase (CDK) TTMBO1Z NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 8176).
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. (Ligand id: 8176).