General Information of the Compound
| Compound ID |
CP0956183
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| Compound Name |
(S)-2-((2S,5S,11S,14S,23S)-14-((1H-indol-3-yl)methyl)-23-amino-2-(3-guanidinopropyl)-11-((R)-1-hydroxyethyl)-5-methyl-4,7,10,13,16,19,22-heptaoxo-24-phenyl-3,6,9,12,15,18,21-heptaazatetracosanamido)-6-amino-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 |
C63H101N23O15
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| Molecular Weight |
1420.647
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| Canonical SMILES |
C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[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/C63H101N23O15/c1-34(78-49(90)32-77-61(101)51(36(3)88)86-59(99)46(28-38-29-74-41-18-8-7-17-39(38)41)80-50(91)31-75-48(89)30-76-55(95)40(66)27-37-15-5-4-6-16-37)53(93)82-45(22-14-26-73-63(70)71)57(97)84-43(20-10-12-24-65)58(98)85-47(33-87)60(100)79-35(2)54(94)83-44(21-13-25-72-62(68)69)56(96)81-42(52(67)92)19-9-11-23-64/h4-8,15-18,29,34-36,40,42-47,51,74,87-88H,9-14,19-28,30-33,64-66H2,1-3H3,(H2,67,92)(H,75,89)(H,76,95)(H,77,101)(H,78,90)(H,79,100)(H,80,91)(H,81,96)(H,82,93)(H,83,94)(H,84,97)(H,85,98)(H,86,99)(H4,68,69,72)(H4,70,71,73)/t34-,35-,36+,40-,42-,43-,44-,45-,46-,47-,51-/m0/s1
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| InChIKey |
GOGPDZLXEBRFGJ-AYCHKMLASA-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