General Information of the Compound
Compound ID
CP0659150
Compound Name
(R)-7-isopropyl-4-(3-(methylamino)pyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-2-amine
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Structure
Formula
C15H22N6
Molecular Weight
286.383
Canonical SMILES
CN[C@@H]1CCN(c2nc(N)nc3cc(C(C)C)cnc23)C1
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InChI
InChI=1S/C15H22N6/c1-9(2)10-6-12-13(18-7-10)14(20-15(16)19-12)21-5-4-11(8-21)17-3/h6-7,9,11,17H,4-5,8H2,1-3H3,(H2,16,19,20)/t11-/m1/s1
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InChIKey
VZBVZINFDHFRML-LLVKDONJSA-N
Physicochemical Property
logP
1.5285
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
79.96
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
21

"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: 71525589
SID: 163518762
ChEMBL ID
CHEMBL2376807
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: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 144.54 nM
   TI
   LI
   LO
   TS
Protein ID: PT01711, Histamine H4 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 12.3 nM
   TI
   LI
   LO
   TS