General Information of the Compound
Compound ID
CP0910389
Compound Name
2-[(2-{4-[(1R)-1-[(4-chloro-1,6-dimethyl-1H-indol-2-yl)formamido]ethyl]benzenesulfonyl}acetyl)oxy]ethyl2-{4-[(1R)-1-[(4-chloro-1,6-dimethyl-1H-indol-2-yl)formamido]ethyl]benzenesulfonyl}acetate
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Structure
Formula
C44H44Cl2N4O10S2
Molecular Weight
923.894
Canonical SMILES
Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCCOC(=O)CS(=O)(=O)c4ccc([C@@H](C)NC(=O)c5cc6c(Cl)cc(C)cc6n5C)cc4)cc3)n(C)c2c1
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InChI
InChI=1S/C44H44Cl2N4O10S2/c1-25-17-35(45)33-21-39(49(5)37(33)19-25)43(53)47-27(3)29-7-11-31(12-8-29)61(55,56)23-41(51)59-15-16-60-42(52)24-62(57,58)32-13-9-30(10-14-32)28(4)48-44(54)40-22-34-36(46)18-26(2)20-38(34)50(40)6/h7-14,17-22,27-28H,15-16,23-24H2,1-6H3,(H,47,53)(H,48,54)/t27-,28-/m1/s1
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InChIKey
HXJBZOUOBSBDRZ-VSGBNLITSA-N
Physicochemical Property
logP
6.90964
Rotatable Bonds
15
Heavy Atom Count
62
Polar Areas
188.94
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
12
Complexity
62

"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: 155560690
ChEMBL ID
CHEMBL4568312
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: PT04442, D-3-phosphoglycerate dehydrogenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000196 MDA-MB-468 Homo sapiens (Human)  1
1
IC50 = 249 nM
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