General Information of the Compound
| Compound ID |
CP0404808
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| Compound Name |
4-Bromo-N-{4-[(4-dimethylamino-quinazolin-2-ylamino)-methyl]-cyclohexylmethyl}-2-trifluoromethoxy-benzenesulfonamide
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| Structure |
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| Formula |
C25H29BrF3N5O3S
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| Molecular Weight |
616.504
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| Canonical SMILES |
CN(C)c1nc(NCC2CCC(CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
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| InChI |
InChI=1S/C25H29BrF3N5O3S/c1-34(2)23-19-5-3-4-6-20(19)32-24(33-23)30-14-16-7-9-17(10-8-16)15-31-38(35,36)22-12-11-18(26)13-21(22)37-25(27,28)29/h3-6,11-13,16-17,31H,7-10,14-15H2,1-2H3,(H,30,32,33)
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| InChIKey |
NWUCPBLQECHRFK-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: PT01650, Alpha-2A adrenergic receptor
Protein ID: PT01027, Melanin-concentrating hormone receptor 1
Protein ID: PT01795, Neuropeptide Y receptor type 5