General Information of the Compound
Compound ID
CP0910386
Compound Name
3-(4-fluorophenyl)-1-methyl-N-[(1R)-1-[4-({[2-(morpholin-4-yl)ethoxy]carbamoyl}methanesulfonyl)phenyl]ethyl]-1H-pyrazole-5-carboxamide
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Structure
Formula
C27H32FN5O6S
Molecular Weight
573.647
Canonical SMILES
C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)CC(=O)NOCCN2CCOCC2)cc1
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InChI
InChI=1S/C27H32FN5O6S/c1-19(29-27(35)25-17-24(30-32(25)2)21-3-7-22(28)8-4-21)20-5-9-23(10-6-20)40(36,37)18-26(34)31-39-16-13-33-11-14-38-15-12-33/h3-10,17,19H,11-16,18H2,1-2H3,(H,29,35)(H,31,34)/t19-/m1/s1
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InChIKey
VVOASZPKHZBHSH-LJQANCHMSA-N
Physicochemical Property
logP
1.8709
Rotatable Bonds
11
Heavy Atom Count
40
Polar Areas
131.86
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
40

"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: 155559114
ChEMBL ID
CHEMBL4561520
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 = 55358.7 nM
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