General Information of the Compound
| Compound ID |
CP0445475
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| Compound Name |
(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-(dipyridin-2-ylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
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| Structure |
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| Formula |
C88H109ClN20O16
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| Molecular Weight |
1738.417
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(N)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCN(c1ccccn1)c1ccccn1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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| InChI |
InChI=1S/C88H109ClN20O16/c1-50(2)42-65(79(116)100-64(18-9-12-37-92-51(3)4)86(123)108-40-15-19-72(108)85(122)95-52(5)76(90)113)101-82(119)68(45-56-27-34-62(35-28-56)98-87(91)124)103-83(120)69(46-55-25-32-61(33-26-55)97-78(115)70-48-75(112)107-88(125)106-70)104-84(121)71(49-110)105-77(114)63(36-41-109(73-20-10-13-38-93-73)74-21-11-14-39-94-74)99-81(118)67(44-54-23-30-60(89)31-24-54)102-80(117)66(96-53(6)111)47-57-22-29-58-16-7-8-17-59(58)43-57/h7-8,10-11,13-14,16-17,20-35,38-39,43,50-52,63-72,92,110H,9,12,15,18-19,36-37,40-42,44-49H2,1-6H3,(H2,90,113)(H,95,122)(H,96,111)(H,97,115)(H,99,118)(H,100,116)(H,101,119)(H,102,117)(H,103,120)(H,104,121)(H,105,114)(H3,91,98,124)(H2,106,107,112,125)/t52-,63+,64+,65+,66-,67-,68+,69+,70+,71+,72+/m1/s1
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| InChIKey |
LYNBMFFBALQNQA-UEBLOXEUSA-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