General Information of the Compound
| Compound ID |
CP0963267
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| Compound Name |
14-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-[[(1R)-1-[[(1S)-1-[[(1S)-1-[(2S)-2-[[(1R)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[(2S,3aS,7aS)-2-[[(1S)-2-[(2S)-2-[[(1R)-1-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-[(4-iodophenyl)methyl]-2-oxo-ethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-ethyl]carbamoyl]-5-amino-pentyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-methyl-carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidine-1-carbonyl]-5-guanidino-pentyl]carbamoyl]-4-amino-4-oxo-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-5-guanidino-pentyl]amino]-2-oxo-ethoxy]ethoxy]ethylamino]-2-oxo-ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxo-butyl]amino]-14-oxo-tetradecanoic acid
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| Formula |
C129H203IN34O30
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| Molecular Weight |
2837.155
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| Canonical SMILES |
CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C[C@@H]2CCCC[C@@H]21)N(C)C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O
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| InChI |
InChI=1S/C129H203IN34O30/c1-80(2)69-102(119(182)160-98(76-165)116(179)157-95(73-87-74-141-79-149-87)115(178)152-88(32-19-22-54-131)111(174)148-75-109(171)164-99-37-18-17-31-85(99)72-103(164)120(183)158-96(70-82-44-48-86(130)49-45-82)123(186)163-62-28-39-101(163)118(181)159-97(125(189)190)71-81-42-46-84(47-43-81)83-29-13-12-14-30-83)161(3)121(184)92(36-26-58-147-129(139)140)156-117(180)100-38-27-61-162(100)122(185)93(34-21-24-56-145-127(135)136)155-114(177)91(50-52-104(132)166)154-113(176)90(35-25-57-146-128(137)138)153-112(175)89(33-20-23-55-144-126(133)134)150-108(170)78-194-68-66-192-64-60-143-107(169)77-193-67-65-191-63-59-142-105(167)53-51-94(124(187)188)151-106(168)40-15-10-8-6-4-5-7-9-11-16-41-110(172)173/h12-14,29-30,42-49,74,79-80,85,88-103,165H,4-11,15-28,31-41,50-73,75-78,131H2,1-3H3,(H2,132,166)(H,141,149)(H,142,167)(H,143,169)(H,148,174)(H,150,170)(H,151,168)(H,152,178)(H,153,175)(H,154,176)(H,155,177)(H,156,180)(H,157,179)(H,158,183)(H,159,181)(H,160,182)(H,172,173)(H,187,188)(H,189,190)(H4,133,134,144)(H4,135,136,145)(H4,137,138,146)(H4,139,140,147)/t85-,88-,89-,90+,91-,92+,93-,94-,95-,96-,97+,98-,99-,100-,101-,102-,103-/m0/s1
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| InChIKey |
ISNDZBXPDWMSCK-HRAINWGBSA-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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| ChEMBL ID | |||||||||||||||||||
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