General Information of the Compound
| Compound ID |
CP0946659
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| Compound Name |
(S)-6-amino-2-((2S,5S,11S,14S,25S)-14-benzyl-2-(3-guanidinopropyl)-11-((R)-1-hydroxyethyl)-5-methyl-4,7,10,13,16,19,22-heptaoxo-25-phenyl-3,6,9,12,15,18,21,24-octaazahexacosanamido)-N-((S)-1-((S)-1-((S)-1-((S)-1,6-diamino-1-oxohexan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxopropan-2-yl)hexanamide
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| Formula |
C62H102N22O15
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| Molecular Weight |
1395.637
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| Canonical SMILES |
C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CN[C@@H](C)c1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C62H102N22O15/c1-35(40-19-9-6-10-20-40)72-30-47(87)73-31-48(88)74-32-50(90)78-45(29-39-17-7-5-8-18-39)58(97)84-51(38(4)86)60(99)75-33-49(89)76-36(2)53(92)80-44(24-16-28-71-62(68)69)56(95)82-42(22-12-14-26-64)57(96)83-46(34-85)59(98)77-37(3)54(93)81-43(23-15-27-70-61(66)67)55(94)79-41(52(65)91)21-11-13-25-63/h5-10,17-20,35-38,41-46,51,72,85-86H,11-16,21-34,63-64H2,1-4H3,(H2,65,91)(H,73,87)(H,74,88)(H,75,99)(H,76,89)(H,77,98)(H,78,90)(H,79,94)(H,80,92)(H,81,93)(H,82,95)(H,83,96)(H,84,97)(H4,66,67,70)(H4,68,69,71)/t35-,36-,37-,38+,41-,42-,43-,44-,45-,46-,51-/m0/s1
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| InChIKey |
LOFXQUYNZHCZGG-NPQYXELUSA-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