General Information of the Compound
| Compound ID |
CP0966184
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| Compound Name |
(S)-2-((2S,5S,11S,14S,23S)-11-((1H-imidazol-5-yl)methyl)-23-amino-14-benzyl-2-(3-guanidinopropyl)-24-(4-hydroxyphenyl)-5-methyl-4,7,10,13,16,19,22-heptaoxo-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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| Structure |
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| Formula |
C63H100N24O15
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| Molecular Weight |
1433.646
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| Canonical SMILES |
C[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)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/C63H100N24O15/c1-35(79-50(91)32-77-56(97)47(28-39-29-72-34-78-39)86-60(101)46(27-37-12-4-3-5-13-37)81-51(92)31-75-49(90)30-76-55(96)41(66)26-38-18-20-40(89)21-19-38)53(94)83-45(17-11-25-74-63(70)71)58(99)85-43(15-7-9-23-65)59(100)87-48(33-88)61(102)80-36(2)54(95)84-44(16-10-24-73-62(68)69)57(98)82-42(52(67)93)14-6-8-22-64/h3-5,12-13,18-21,29,34-36,41-48,88-89H,6-11,14-17,22-28,30-33,64-66H2,1-2H3,(H2,67,93)(H,72,78)(H,75,90)(H,76,96)(H,77,97)(H,79,91)(H,80,102)(H,81,92)(H,82,98)(H,83,94)(H,84,95)(H,85,99)(H,86,101)(H,87,100)(H4,68,69,73)(H4,70,71,74)/t35-,36-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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| InChIKey |
GQNZHBCSAZWCRQ-BBRMDMHGSA-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