General Information of the Compound
| Compound ID |
CP0541538
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| Compound Name |
CHEMBL4226958
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| Formula |
C139H238N36O34
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| Molecular Weight |
2957.651
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)CC1)C(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
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| InChI |
InChI=1S/C139H238N36O34/c1-87(177)116(131(201)165-97(46-35-63-158-137(148)149)120(190)163-99(53-55-109(141)179)123(193)161-95(44-33-61-156-135(144)145)121(191)167-101(117(143)187)74-88-38-23-21-24-39-88)173-134(205)139(5,6)174-129(199)98(162-126(196)104(78-110(142)180)170-127(197)105(79-138(2,3)4)171-125(195)102(75-89-40-25-22-26-41-89)169-124(194)103(76-90-57-66-150-67-58-90)168-122(192)96(45-34-62-157-136(146)147)164-130(200)108-77-93(178)82-175(108)132(202)107(83-176)172-128(198)106-81-151-86-160-106)43-30-32-60-155-119(189)94(140)42-29-31-59-153-113(183)84-209-85-114(184)154-65-37-69-207-71-73-208-72-70-206-68-36-64-152-112(182)56-54-100(133(203)204)166-118(188)92-51-49-91(50-52-92)80-159-111(181)47-27-19-17-15-13-11-9-7-8-10-12-14-16-18-20-28-48-115(185)186/h57-58,66-67,81,86-89,91-105,107-108,116,176-178H,7-56,59-65,68-80,82-85,140H2,1-6H3,(H2,141,179)(H2,142,180)(H2,143,187)(H,151,160)(H,152,182)(H,153,183)(H,154,184)(H,155,189)(H,159,181)(H,161,193)(H,162,196)(H,163,190)(H,164,200)(H,165,201)(H,166,188)(H,167,191)(H,168,192)(H,169,194)(H,170,197)(H,171,195)(H,172,198)(H,173,205)(H,174,199)(H,185,186)(H,203,204)(H4,144,145,156)(H4,146,147,157)(H4,148,149,158)/t87-,91-,92-,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,107+,108-,116+/m1/s1
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| InChIKey |
ARXKEWHGVJOKJC-LNKLPLKLSA-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