General Information of the Compound
| Compound ID |
CP0439972
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| Compound Name |
N-(1,3-benzodioxol-5-ylmethyl)-N'-(furan-2-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine
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| Structure |
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| Formula |
C21H22N6O3S
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| Molecular Weight |
438.513
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| Canonical SMILES |
C(CNCc1ccc2OCOc2c1)CN(Cc1ccco1)c1nc(ns1)-n1ccnc1
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| InChI |
InChI=1S/C21H22N6O3S/c1-3-17(28-10-1)13-26(21-24-20(25-31-21)27-9-7-23-14-27)8-2-6-22-12-16-4-5-18-19(11-16)30-15-29-18/h1,3-5,7,9-11,14,22H,2,6,8,12-13,15H2
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| InChIKey |
UCZMKRVJWQMQJO-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