Details of the Drug

General Information of Drug (ID: DM1OMSW)

Drug Name

IDN-5390

Synonyms

IDN-5868; IDN-5869; IDN-6140; Paclitaxel derivatives, Indena; 14-OH DAB

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

787.9

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

14

Chemical Identifiers

Formula: C41H57NO14
IUPAC Name: [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1,5-dihydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
Canonical SMILES: CC1=C2C(=O)/C(=C(\\[C@H]([C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O)O)OC(=O)C3=CC=CC=C3)[C@@]4(CO[C@@H]4CCO)OC(=O)C)/C)/O
InChI: InChI=1S/C41H57NO14/c1-21(2)18-26(42-37(50)56-38(6,7)8)32(46)36(49)53-27-19-41(51)34(54-35(48)25-14-12-11-13-15-25)30(40(55-24(5)44)20-52-28(40)16-17-43)23(4)31(45)33(47)29(22(27)3)39(41,9)10/h11-15,21,26-28,30,32,34,43,45-46,51H,16-20H2,1-10H3,(H,42,50)/b31-23+/t26-,27-,28+,30+,32+,34-,40-,41+/m0/s1
InChIKey: UKFDBDGJFYRBHE-QWSJSTABSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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. (Target id: 2640).