General Information of the Compound
| Compound ID |
CP0754140
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| Compound Name |
(S)-N1-((2R,5S,8S,11S,14S,17S,27R)-8-((1H-indol-3-yl)methyl)-31-amino-17-benzyl-27-carbamoyl-11-(3-guanidinopropyl)-5-(4-hydroxybenzyl)-14-isopropyl-1-mercapto-3,6,9,12,15,18,21,25-octaoxo-4,7,10,13,16,19,22,26-octaazahentriacontan-2-yl)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-5-((R)-1-hydroxyethyl)-11-(mercaptomethyl)-4,7,10,13-tetraoxo-8-(3-ureidopropyl)-3,6,9,12-tetraazatetradecanamido)pentanediamide
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| Structure |
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| Formula |
C85H120N24O19S2
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| Molecular Weight |
1846.178
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
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| InChI |
InChI=1S/C85H120N24O19S2/c1-45(2)70(82(126)105-61(36-48-16-6-5-7-17-48)73(117)97-42-69(115)92-35-31-68(114)99-57(72(88)116)22-12-13-32-86)108-75(119)58(23-14-33-93-84(89)90)100-78(122)63(38-50-40-95-55-20-10-8-18-53(50)55)104-77(121)62(37-49-25-27-52(112)28-26-49)103-81(125)66(44-130)107-74(118)60(29-30-67(87)113)102-79(123)64(39-51-41-96-56-21-11-9-19-54(51)56)106-83(127)71(46(3)110)109-76(120)59(24-15-34-94-85(91)128)101-80(124)65(43-129)98-47(4)111/h5-11,16-21,25-28,40-41,45-46,57-66,70-71,95-96,110,112,129-130H,12-15,22-24,29-39,42-44,86H2,1-4H3,(H2,87,113)(H2,88,116)(H,92,115)(H,97,117)(H,98,111)(H,99,114)(H,100,122)(H,101,124)(H,102,123)(H,103,125)(H,104,121)(H,105,126)(H,106,127)(H,107,118)(H,108,119)(H,109,120)(H4,89,90,93)(H3,91,94,128)/t46-,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,70+,71+/m1/s1
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| InChIKey |
VPAWPSSJBPDWDE-ZBHXJECTSA-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