General Information of the Compound
| Compound ID |
CP0968793
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| Compound Name |
(5S,8S,10aR)-3-(5-(4-(3-((6-(tert-butylsulfonyl)-4-((4,5-dimethyl-1H-pyrazol-3-yl)amino)quinazolin-7-yl)oxy)propyl)piperazin-1-yl)pyrazine-2-carbonyl)-5-((S)-2-(methylamino)propanamido)-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)decahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
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| Formula |
C53H70N14O7S
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| Molecular Weight |
1047.301
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| Canonical SMILES |
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cn2)CC[C@H]2CC[C@@H](C(=O)NC3CCCc4ccccc43)N2C1=O
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| InChI |
InChI=1S/C53H70N14O7S/c1-32-33(2)62-63-47(32)61-48-38-26-45(75(72,73)53(4,5)6)44(27-40(38)57-31-58-48)74-25-11-19-64-21-23-65(24-22-64)46-29-55-41(28-56-46)51(70)66-20-18-36-16-17-43(67(36)52(71)42(30-66)60-49(68)34(3)54-7)50(69)59-39-15-10-13-35-12-8-9-14-37(35)39/h8-9,12,14,26-29,31,34,36,39,42-43,54H,10-11,13,15-25,30H2,1-7H3,(H,59,69)(H,60,68)(H2,57,58,61,62,63)/t34-,36+,39?,42-,43-/m0/s1
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| InChIKey |
LYHKPGCMTCWLDN-WUESPYQBSA-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