Details of the Drug

General Information of Drug (ID: DMS6NAK)

Drug Name

S-12363

Synonyms

S-12363 (liposomal, cancer); S-12363 (liposomal, cancer), Servier

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Discontinued in Phase 2	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
4

Molecular Weight

1044.2

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

14

Hydrogen Bond Donor Count

7

Hydrogen Bond Acceptor Count

17

Chemical Identifiers

Formula: C51H74N5O14PS
IUPAC Name: methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[(1S)-1-diethoxyphosphoryl-2-methylpropyl]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid
Canonical SMILES: CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)N[C@H](C(C)C)P(=O)(OCC)OCC)O)O)CC)OC)C(=O)OC)O.OS(=O)(=O)O
InChI: InChI=1S/C51H72N5O10P.H2O4S/c1-10-47(60)27-32-28-50(46(59)64-9,40-34(19-23-55(29-32)30-47)33-17-14-15-18-37(33)52-40)36-25-35-38(26-39(36)63-8)54(7)43-49(35)21-24-56-22-16-20-48(11-2,42(49)56)44(57)51(43,61)45(58)53-41(31(5)6)67(62,65-12-3)66-13-4;1-5(2,3)4/h14-18,20,25-26,31-32,41-44,52,57,60-61H,10-13,19,21-24,27-30H2,1-9H3,(H,53,58);(H2,1,2,3,4)/t32-,41+,42+,43-,44-,47+,48-,49-,50+,51+;/m1./s1
InChIKey: BZUUMJJIORUJAU-XFLWUYJZSA-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	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000879)
2	Microtubule assembly protects the region 28-38 of the beta- tubulin subunit. Article first published online: 4 FEB 2005.