General Information of the Compound
Compound ID
CP0009138
Compound Name
CAS_60559-98-0
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Synonyms
2-Cyano-1-tert-pentyl-3-(3-pyridyl)guanidine
60559-98-0
AC1L29NR
BDBM86250
BRN 0480738
CHEMBL11458
CTK2F3712
CTK8J5792
GUANIDINE, 2-CYANO-1-tert-PENTYL-3-(3-PYRIDYL)-
Guanidine, N-cyano-N'-(1,1-dimethylpropyl)-N''-3-pyridinyl-
Guanidine, N-cyano-N'-(1,1-dimethylpropyl)-N''-3-pyridinyl- [CAS]
MLS000758317
MLS001424147
N-Cyano-N'-(1,1-dimethylpropyl)-N''-3-pyridylguanidine
N-cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine
P 1075
P-1075
P1075
SCHEMBL2129487
SCHEMBL8747731
SMR000466288
Tocris-1355
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Structure
Formula
C12H17N5
Molecular Weight
231.303
Canonical SMILES
CCC(C)(C)N=C(NC#N)Nc1cccnc1
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InChI
InChI=1S/C12H17N5/c1-4-12(2,3)17-11(15-9-13)16-10-6-5-7-14-8-10/h5-8H,4H2,1-3H3,(H2,15,16,17)
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InChIKey
HKZNADVVGXKQDL-UHFFFAOYSA-N
CAS
60559-98-0
Physicochemical Property
logP
2.10878
Rotatable Bonds
3
Heavy Atom Count
17
Polar Areas
73.1
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
17

"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: 43345
SID: 14798186
ChEMBL ID
CHEMBL11458
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: PT06087, ATP-binding cassette sub-family C member 9
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000005 TE 671
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 230 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( P-1075 )
Drug Name P-1075
Company LEO Pharma A/S
Indication
Hypertension
Discontinued in Phase 2