General Information of the Compound
Compound ID
CP0445412
Compound Name
8-{2-[((3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-ylamino)-methyl]-thiazol-4-yl}-1,2,3,11-tetrahydro-5,11-diaza-benzo[a]trindene-4,6-dione
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Structure
Formula
C27H26N4O7S
Molecular Weight
550.593
Canonical SMILES
OC[C@H]1OC(NCc2nc(cs2)-c2ccc3[nH]c4c5CCCc5c5C(=O)NC(=O)c5c4c3c2)[C@H](O)[C@@H](O)[C@@H]1O
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InChI
InChI=1S/C27H26N4O7S/c32-8-16-22(33)23(34)24(35)27(38-16)28-7-17-29-15(9-39-17)10-4-5-14-13(6-10)18-20-19(25(36)31-26(20)37)11-2-1-3-12(11)21(18)30-14/h4-6,9,16,22-24,27-28,30,32-35H,1-3,7-8H2,(H,31,36,37)/t16-,22-,23+,24-,27?/m1/s1
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InChIKey
IVLGPCILSBEGDK-BGBGKBECSA-N
Physicochemical Property
logP
0.7064
Rotatable Bonds
5
Heavy Atom Count
39
Polar Areas
177.03
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
10
Complexity
39

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 44440380
ChEMBL ID
CHEMBL245559
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00839, Poly [ADP-ribose] polymerase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000118 U-251MG Homo sapiens (Human)  1
1
IC50 = 17 nM
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