General Information of the Compound
| Compound ID |
CP0447573
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| Compound Name |
(R)-2-(1-(3,4-dimethoxyphenyl)-4-(thiophen-2-ylmethylamino)butyl)-4-(4-ethylpiperazin-1-yl)isoindolin-1-one
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| Structure |
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| Formula |
C31H40N4O3S
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| Molecular Weight |
548.753
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| Canonical SMILES |
CCN1CCN(CC1)c1cccc2C(=O)N(Cc12)[C@H](CCCNCc1cccs1)c1ccc(OC)c(OC)c1
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| InChI |
InChI=1S/C31H40N4O3S/c1-4-33-15-17-34(18-16-33)28-10-5-9-25-26(28)22-35(31(25)36)27(11-6-14-32-21-24-8-7-19-39-24)23-12-13-29(37-2)30(20-23)38-3/h5,7-10,12-13,19-20,27,32H,4,6,11,14-18,21-22H2,1-3H3/t27-/m1/s1
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| InChIKey |
NMPBLSGROAKOMM-HHHXNRCGSA-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: PT03174, Urotensin-2 receptor
Protein ID: PT02463, Urotensin-2 receptor