General Information of the Compound
| Compound ID |
CP0966674
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| Compound Name |
5-(4-(3-((6-(tert-butylsulfonyl)-4-((4,5-dimethyl-1H-pyrazol-3-yl)amino)quinazolin-7-yl)oxy)propyl)piperazin-1-yl)-N-((3S)-1-((S)-3,3-dimethyl-2-((S)-2-(methylamino)propanamido)butanoyl)-5-((1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl)pyrrolidin-3-yl)pyrazine-2-carboxamide
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| Formula |
C54H74N14O7S
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| Molecular Weight |
1063.344
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| Canonical SMILES |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cn2)CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C
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| InChI |
InChI=1S/C54H74N14O7S/c1-32-33(2)64-65-47(32)63-48-38-26-44(76(73,74)54(7,8)9)43(27-40(38)58-31-59-48)75-24-14-19-66-20-22-67(23-21-66)45-29-56-41(28-57-45)50(70)60-36-25-42(51(71)61-39-18-13-16-35-15-11-12-17-37(35)39)68(30-36)52(72)46(53(4,5)6)62-49(69)34(3)55-10/h11-12,15,17,26-29,31,34,36,39,42,46,55H,13-14,16,18-25,30H2,1-10H3,(H,60,70)(H,61,71)(H,62,69)(H2,58,59,63,64,65)/t34-,36-,39?,42?,46+/m0/s1
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| InChIKey |
LOTKOBYQNYXXQX-HJMHRPAMSA-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