Details of the Drug

General Information of Drug (ID: DMN052T)

Drug Name

BI-32169

Synonyms

BI-32169; CHEMBL526383

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): 4

Molecular Weight (mw)

2037.3

Logarithm of the Partition Coefficient (xlogp)

-0.2

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

22

Hydrogen Bond Acceptor Count (hbondacc)

26

Chemical Identifiers

Formula: C95H125N23O24S2
IUPAC Name: (1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylic acid
Canonical SMILES: CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1)C(=O)NCC(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)NCC(=O)N4)CC7=CNC8=CC=CC=C87)CC(C)C)CO)C(=O)O)C)CC9=CNC1=CC=CC=C19)[C@@H](C)O)CC(=O)N)CC1=CNC2=CC=CC=C21
InChI: InChI=1S/C95H125N23O24S2/c1-7-48(4)78-93(139)117-30-14-24-69(117)87(133)102-43-75(123)104-61(34-52-39-98-58-22-12-9-19-55(52)58)84(130)107-63(36-73(96)121)85(131)114-79(50(6)120)94(140)118-31-17-27-72(118)89(135)110-62(35-53-40-99-59-23-13-10-20-56(53)59)83(129)103-49(5)80(126)112-68(95(141)142)46-144-143-45-67-92(138)116-29-16-26-71(116)90(136)111-66(44-119)86(132)108-64(37-74(122)113-78)82(128)101-41-76(124)105-65(32-47(2)3)91(137)115-28-15-25-70(115)88(134)109-60(81(127)100-42-77(125)106-67)33-51-38-97-57-21-11-8-18-54(51)57/h8-13,18-23,38-40,47-50,60-72,78-79,97-99,119-120H,7,14-17,24-37,41-46H2,1-6H3,(H2,96,121)(H,100,127)(H,101,128)(H,102,133)(H,103,129)(H,104,123)(H,105,124)(H,106,125)(H,107,130)(H,108,132)(H,109,134)(H,110,135)(H,111,136)(H,112,126)(H,113,122)(H,114,131)(H,141,142)/t48-,49-,50+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,78-,79-/m0/s1
InChIKey: VXOKYTDMQDFAQT-VJFZWUEESA-N