General Information of the Compound
| Compound ID |
CP0382516
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| Compound Name |
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-(2H-tetrazol-5-ylmethyl)propane-1,3-diamine
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| Structure |
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| Formula |
C18H20N10O2S
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| Molecular Weight |
440.493
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| Canonical SMILES |
C(CNCc1ccc2OCOc2c1)CN(Cc1nnn[nH]1)c1nc(ns1)-n1ccnc1
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| InChI |
InChI=1S/C18H20N10O2S/c1(4-19-9-13-2-3-14-15(8-13)30-12-29-14)6-27(10-16-22-25-26-23-16)18-21-17(24-31-18)28-7-5-20-11-28/h2-3,5,7-8,11,19H,1,4,6,9-10,12H2,(H,22,23,25,26)
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| InChIKey |
FSCSPPININELPG-UHFFFAOYSA-N
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01406, Nitric oxide synthase 1
Protein ID: PT01856, Nitric oxide synthase 3
Protein ID: PT01472, Nitric oxide synthase, inducible