General Information of the Compound
| Compound ID |
CP0962529
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| Compound Name |
12-[[(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]-12-oxo-dodecanoic acid
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| Formula |
C127H199IN34O30
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| Molecular Weight |
2809.101
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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)CCCCCCCCCCC(=O)O)C(=O)O
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| InChI |
InChI=1S/C127H199IN34O30/c1-78(2)67-100(117(180)158-96(74-163)114(177)155-93(71-85-72-139-77-147-85)113(176)150-86(30-17-20-52-129)109(172)146-73-107(169)162-97-35-16-15-29-83(97)70-101(162)118(181)156-94(68-80-42-46-84(128)47-43-80)121(184)161-60-26-37-99(161)116(179)157-95(123(187)188)69-79-40-44-82(45-41-79)81-27-11-10-12-28-81)159(3)119(182)90(34-24-56-145-127(137)138)154-115(178)98-36-25-59-160(98)120(183)91(32-19-22-54-143-125(133)134)153-112(175)89(48-50-102(130)164)152-111(174)88(33-23-55-144-126(135)136)151-110(173)87(31-18-21-53-142-124(131)132)148-106(168)76-192-66-64-190-62-58-141-105(167)75-191-65-63-189-61-57-140-103(165)51-49-92(122(185)186)149-104(166)38-13-8-6-4-5-7-9-14-39-108(170)171/h10-12,27-28,40-47,72,77-78,83,86-101,163H,4-9,13-26,29-39,48-71,73-76,129H2,1-3H3,(H2,130,164)(H,139,147)(H,140,165)(H,141,167)(H,146,172)(H,148,168)(H,149,166)(H,150,176)(H,151,173)(H,152,174)(H,153,175)(H,154,178)(H,155,177)(H,156,181)(H,157,179)(H,158,180)(H,170,171)(H,185,186)(H,187,188)(H4,131,132,142)(H4,133,134,143)(H4,135,136,144)(H4,137,138,145)/t83-,86-,87-,88+,89-,90+,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-/m0/s1
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| InChIKey |
GGGVFSGARFNMIC-GLOQPDLBSA-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