General Information of the Compound
Compound ID
CP0922189
Compound Name
(trans)-N-(2-(5-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)hexahydrocyclopenta[c]pyrrol-2(1H)-yl)ethyl)-2-phenylcyclopropanecarboxamide
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Structure
Formula
C26H30N4O2
Molecular Weight
430.552
Canonical SMILES
O=C(NCCN1CC2CC(n3c(=O)[nH]c4ccccc43)CC2C1)[C@@H]1C[C@H]1c1ccccc1
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InChI
InChI=1S/C26H30N4O2/c31-25(22-14-21(22)17-6-2-1-3-7-17)27-10-11-29-15-18-12-20(13-19(18)16-29)30-24-9-5-4-8-23(24)28-26(30)32/h1-9,18-22H,10-16H2,(H,27,31)(H,28,32)/t18?,19?,20?,21-,22+/m0/s1
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InChIKey
UMHGFJLIEZATMX-PFNOACBWSA-N
Physicochemical Property
logP
3.1324
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
70.13
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 118722116
ChEMBL ID
CHEMBL3357322
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: PT01943, Phospholipase D1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000817 293/GFP Homo sapiens (Human)  1
1
IC50 = 115 nM
   TI
   LI
   LO
   TS
CL000385 Calu-1 Homo sapiens (Human)  1
1
IC50 = 1080 nM
   TI
   LI
   LO
   TS