General Information of the Compound
Compound ID
CP0535516
Compound Name
1-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;hydrochloride
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Structure
Formula
C27H38ClN3O3
Molecular Weight
488.072
Canonical SMILES
Cl.CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H]1CCCN1
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InChI
InChI=1S/C27H37N3O3.ClH/c1-3-16-30(17-4-2)27(33)22-13-8-12-21(19-22)26(32)29-24(18-20-10-6-5-7-11-20)25(31)23-14-9-15-28-23;/h5-8,10-13,19,23-25,28,31H,3-4,9,14-18H2,1-2H3,(H,29,32);1H/t23-,24+,25-;/m1./s1
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InChIKey
SHBJFWVCFPVGDX-HIYIHDMKSA-N
Physicochemical Property
logP
3.8246
Rotatable Bonds
11
Heavy Atom Count
34
Polar Areas
81.67
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
34

"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: 137637682
ChEMBL ID
CHEMBL4059546
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: PT01020, Beta-secretase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1670 nM
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