General Information of the Compound
| Compound ID |
CP0001576
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| Compound Name |
2-[(2S,5R,8S,11S)-5-benzyl-11-(3-carbamimidamidopropyl)-8-{[4-({3-[(2-{[(E)-{[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylidene}amino]oxy}ethyl)carbamoyl]propanamido}methyl)phenyl]methyl}-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl]acetic acid
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| Structure |
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| Formula |
C58H65N13O14
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| Molecular Weight |
1168.235
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| Canonical SMILES |
CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(\C=N\OCCNC(=O)CCC(=O)NCc4ccc(C[C@@H]5NC(=O)[C@@H](Cc6ccccc6)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC5=O)cc4)c3Cn1c2=O
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| InChI |
InChI=1S/C58H65N13O14/c1-2-58(83)39-25-45-50-37(30-71(45)55(81)38(39)31-84-56(58)82)36(35-11-6-7-12-40(35)67-50)28-65-85-22-21-61-46(72)18-19-47(73)63-27-34-16-14-33(15-17-34)24-43-52(78)68-41(13-8-20-62-57(59)60)51(77)64-29-48(74)66-44(26-49(75)76)54(80)70-42(53(79)69-43)23-32-9-4-3-5-10-32/h3-7,9-12,14-17,25,28,41-44,83H,2,8,13,18-24,26-27,29-31H2,1H3,(H,61,72)(H,63,73)(H,64,77)(H,66,74)(H,68,78)(H,69,79)(H,70,80)(H,75,76)(H4,59,60,62)/b65-28+/t41-,42+,43-,44-,58-/m0/s1
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| InChIKey |
RUUXOWOHEJZKAR-IAKHXZQESA-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