General Information of the Compound
Compound ID
CP0465570
Compound Name
4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
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Structure
Formula
C28H27N3O3
Molecular Weight
453.542
Canonical SMILES
OC(=O)c1ccc(cc1)N1c2ccccc2C(=NN(Cc2ccccc2)C1=O)C1CCCCC1
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InChI
InChI=1S/C28H27N3O3.C7H17NO5/c32-27(33)22-15-17-23(18-16-22)31-25-14-8-7-13-24(25)26(21-11-5-2-6-12-21)29-30(28(31)34)19-20-9-3-1-4-10-20;1-8-2-4(10)6(12)7(13)5(11)3-9/h1,3-4,7-10,13-18,21H,2,5-6,11-12,19H2,(H,32,33);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
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InChIKey
ANALXTPTEFGGIT-WZTVWXICSA-N
Physicochemical Property
logP
6.4431
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
73.21
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 44428088
ChEMBL ID
CHEMBL390813
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: PT02986, Parathyroid hormone/parathyroid hormone-related peptide receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki < 100000 nM
   TI
   LI
   LO
   TS