Details of the Drug

General Information of Drug (ID: DMO9VWJ)

Drug Name

STYLISSADINE A

Synonyms

Stylissadine A

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

2094.3

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

14

Hydrogen Bond Donor Count

22

Hydrogen Bond Acceptor Count

33

Chemical Identifiers

Formula: C52H50Br8F12N20O17
IUPAC Name: 4,5-dibromo-N-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-2-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-3,4-bis[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-2-yl]oxy]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
Canonical SMILES: C1=C(NC(=C1Br)Br)C(=O)NC[C@@H]2[C@H]([C@@H]([C@@]34[C@H]2[C@]5([C@H](N=C(N5)N)O[C@@H]3N=C(N4)N)O)O[C@H]6[C@@H]([C@H]([C@H]7[C@@]68[C@@H](N=C(N8)N)O[C@@H]9[C@]7(NC(=N9)N)O)CNC(=O)C1=CC(=C(N1)Br)Br)CNC(=O)C1=CC(=C(N1)Br)Br)CNC(=O)C1=CC(=C(N1)Br)Br.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI: InChI=1S/C44H46Br8N20O9.4C2HF3O2/c45-13-1-17(61-25(13)49)29(73)57-5-9-11(7-59-31(75)19-3-15(47)27(51)63-19)23(41-21(9)43(77)35(67-39(55)71-43)80-33(41)65-37(53)69-41)79-24-12(8-60-32(76)20-4-16(48)28(52)64-20)10(6-58-30(74)18-2-14(46)26(50)62-18)22-42(24)34(66-38(54)70-42)81-36-44(22,78)72-40(56)68-36;4*3-2(4,5)1(6)7/h1-4,9-12,21-24,33-36,61-64,77-78H,5-8H2,(H,57,73)(H,58,74)(H,59,75)(H,60,76)(H3,53,65,69)(H3,54,66,70)(H3,55,67,71)(H3,56,68,72);4*(H,6,7)/t9-,10-,11-,12-,21+,22+,23+,24+,33+,34+,35-,36-,41+,42+,43-,44-;;;;/m1..../s1
InChIKey: PWAQCZXQKIUIBJ-AACIOKPJSA-N