General Information of the Compound
| Compound ID |
CP0434239
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| Compound Name |
(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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| Structure |
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| Formula |
C104H160N24O28S
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| Molecular Weight |
2226.631
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
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| InChI |
InChI=1S/C104H160N24O28S/c1-7-32-126-33-15-19-74(126)61-112-95(141)76-53-71(55-83(151-5)93(76)152-6)18-17-52-157-84-58-88(133)128(102(84)148)34-13-9-10-23-85(130)110-31-45-154-47-49-156-51-50-155-48-46-153-44-28-86(131)116-77(20-11-12-29-109-87(132)62-122-36-38-123(63-89(134)135)40-42-125(65-91(138)139)43-41-124(39-37-122)64-90(136)137)96(142)118-79(56-72-59-107-66-113-72)98(144)115-69(4)94(140)121-92(68(3)8-2)100(146)119-80(54-70-24-26-75(129)27-25-70)101(147)127-35-16-22-82(127)99(145)117-78(21-14-30-111-104(105)106)97(143)120-81(103(149)150)57-73-60-108-67-114-73/h7,24-27,53,55,59-60,66-69,74,77-82,84,92,129H,1,8-23,28-52,54,56-58,61-65H2,2-6H3,(H,107,113)(H,108,114)(H,109,132)(H,110,130)(H,112,141)(H,115,144)(H,116,131)(H,117,145)(H,118,142)(H,119,146)(H,120,143)(H,121,140)(H,134,135)(H,136,137)(H,138,139)(H,149,150)(H4,105,106,111)/t68-,69-,74-,77-,78-,79-,80-,81-,82-,84?,92-/m0/s1
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| InChIKey |
QLIYIWFCLGFWMD-SQAMFPIWSA-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