General Information of the Compound
Compound ID
CP0387224
Compound Name
3-[(3R)-7-[3-(dimethylamino)phenoxy]-2,5-dioxo-8-[(2-phenylmethoxyacetyl)amino]-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N,N-dimethylpropanamide
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Structure
Formula
C31H35N5O6
Molecular Weight
573.65
Canonical SMILES
CN(C)C(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccccc3)cc2NC1=O
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InChI
InChI=1S/C31H35N5O6/c1-35(2)21-11-8-12-22(15-21)42-27-16-23-25(34-31(40)24(33-30(23)39)13-14-29(38)36(3)4)17-26(27)32-28(37)19-41-18-20-9-6-5-7-10-20/h5-12,15-17,24H,13-14,18-19H2,1-4H3,(H,32,37)(H,33,39)(H,34,40)/t24-/m1/s1
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InChIKey
UXOMSAHRIKVYBU-XMMPIXPASA-N
Physicochemical Property
logP
3.6191
Rotatable Bonds
11
Heavy Atom Count
42
Polar Areas
129.31
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
42

"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: 137656156
ChEMBL ID
CHEMBL4095985
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: PT03645, Nucleotide-binding oligomerization domain-containing protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000870 HEK-Blue Null1-v Homo sapiens (Human)  1
1
IC50 = 4950 nM
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