General Information of the Compound
| Compound ID |
CP0951167
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| Compound Name |
(3R,9S,12S,15S,24S,29aS)-24-((1H-indol-3-yl)methyl)-N-(2-amino-2-oxoethyl)-9-benzyl-12-(4-carbamoylbenzyl)-15-(3-guanidinopropyl)-20-hexyl-1,7,10,13,16,19,22,25-octaoxooctacosahydropyrrolo[2,1-f][1]thia[4,7,10,13,16,19,22,25]octaazacycloheptacosine-3-carboxamide
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| Structure |
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| Formula |
C58H77N15O11S
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| Molecular Weight |
1192.415
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| Canonical SMILES |
CCCCCCN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(N)=O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC1=O
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| InChI |
InChI=1S/C58H77N15O11S/c1-2-3-4-10-24-72-32-48(75)68-44(28-38-29-64-40-16-9-8-15-39(38)40)57(84)73-25-12-18-46(73)56(83)71-45(53(80)65-30-47(59)74)33-85-34-49(76)67-42(26-35-13-6-5-7-14-35)54(81)70-43(27-36-19-21-37(22-20-36)51(60)78)55(82)69-41(17-11-23-63-58(61)62)52(79)66-31-50(72)77/h5-9,13-16,19-22,29,41-46,64H,2-4,10-12,17-18,23-28,30-34H2,1H3,(H2,59,74)(H2,60,78)(H,65,80)(H,66,79)(H,67,76)(H,68,75)(H,69,82)(H,70,81)(H,71,83)(H4,61,62,63)/t41-,42-,43-,44-,45-,46-/m0/s1
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| InChIKey |
URNMLEUXJIBQEI-JSHGGYKJSA-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