General Information of the Compound
| Compound ID |
CP0957989
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| Compound Name |
18-[2-[2-[2-[2-[[(3R,9S,15S,18S,21S,24R,33R)-24-[[(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-9-(3-guanidinopropyl)-15-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacontane-33-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-18-oxo-octadecanoic acid
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| Formula |
C136H214N36O35S2
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| Molecular Weight |
2977.559
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
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| InChI |
InChI=1S/C136H214N36O35S2/c1-7-80(4)114(168-122(193)96(70-111(185)186)164-125(196)101-43-33-59-172(101)133(204)112(138)81(5)173)130(201)165-97(69-103(137)176)132(203)171-58-31-42-100(171)126(197)166-99-76-208-77-108(181)146-51-27-38-89(117(188)148-56-61-206-63-65-207-64-62-205-60-55-147-104(177)45-23-18-16-14-12-10-8-9-11-13-15-17-19-24-46-110(183)184)158-109(182)78-209-75-98(123(194)160-92(41-30-54-151-136(144)145)131(202)170-57-32-44-102(170)127(198)167-113(79(2)3)128(199)154-73-106(179)157-91(40-29-53-150-135(142)143)119(190)161-93(116(139)187)66-83-34-21-20-22-35-83)159-107(180)72-153-118(189)90(39-28-52-149-134(140)141)156-105(178)74-155-129(200)115(82(6)174)169-121(192)94(67-84-47-49-86(175)50-48-84)162-120(191)95(163-124(99)195)68-85-71-152-88-37-26-25-36-87(85)88/h20-22,25-26,34-37,47-50,71,79-82,89-102,112-115,152,173-175H,7-19,23-24,27-33,38-46,51-70,72-78,138H2,1-6H3,(H2,137,176)(H2,139,187)(H,146,181)(H,147,177)(H,148,188)(H,153,189)(H,154,199)(H,155,200)(H,156,178)(H,157,179)(H,158,182)(H,159,180)(H,160,194)(H,161,190)(H,162,191)(H,163,195)(H,164,196)(H,165,201)(H,166,197)(H,167,198)(H,168,193)(H,169,192)(H,183,184)(H,185,186)(H4,140,141,149)(H4,142,143,150)(H4,144,145,151)/t80-,81+,82+,89+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,112-,113-,114-,115-/m0/s1
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| InChIKey |
UVANXQCKVNTXEK-XZWSDGMCSA-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