Details of the Drug

General Information of Drug (ID: DMSFXJ8)

Drug Name

Cosalane derivative

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

1123.7

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

18

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

10

Chemical Identifiers

Formula: C59H70B2Cl2Na4O10
IUPAC Name: tetrasodium;5-[1-[3-carboxylato-5-chloro-4-[[3-[hydroxy(oxido)boranyl]phenyl]methoxy]phenyl]-4-[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-[[3-[hydroxy(oxido)boranyl]phenyl]methoxy]benzoate
Canonical SMILES: B(C1=CC(=CC=C1)COC2=C(C=C(C=C2Cl)C(=CCC[C@H]3CC[C@]4(C(C3)CCC5C4CC[C@]6(C5CC[C@@H]6C(C)CCCC(C)C)C)C)C7=CC(=C(C(=C7)Cl)OCC8=CC=CC(=C8)B(O)[O-])C(=O)[O-])C(=O)[O-])(O)[O-].[Na+].[Na+].[Na+].[Na+]
InChI: InChI=1S/C59H72B2Cl2O10.4Na/c1-35(2)10-6-11-36(3)49-20-21-50-46-19-18-42-26-37(22-24-58(42,4)51(46)23-25-59(49,50)5)12-9-17-45(40-29-47(56(64)65)54(52(62)31-40)72-33-38-13-7-15-43(27-38)60(68)69)41-30-48(57(66)67)55(53(63)32-41)73-34-39-14-8-16-44(28-39)61(70)71;;;;/h7-8,13-17,27-32,35-37,42,46,49-51,68,70H,6,9-12,18-26,33-34H2,1-5H3,(H,64,65)(H,66,67);;;;/q-2;4*+1/p-2/t36?,37-,42?,46?,49+,50?,51?,58-,59+;;;;/m0..../s1
InChIKey: ABZNJZXRGKGMJC-MCUHGXDSSA-L