General Information of the Compound
| Compound ID |
CP0541539
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| Compound Name |
CHEMBL4224861
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| Formula |
C138H235N33O34
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| Molecular Weight |
2900.595
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| Canonical SMILES |
CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[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)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)O)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/C138H235N33O34/c1-9-138(8,170-128(195)107-77-93(174)82-171(107)130(197)106(83-172)166-126(193)105-81-148-86-156-105)133(201)167-102(76-90-58-66-147-67-59-90)123(190)163-101(75-89-42-28-25-29-43-89)122(189)165-104(79-136(3,4)5)125(192)164-103(78-109(141)176)124(191)158-97(127(194)169-137(6,7)132(200)168-115(87(2)173)129(196)160-96(47-37-63-154-135(145)146)119(186)159-98(54-56-108(140)175)121(188)157-95(46-36-62-153-134(143)144)120(187)162-100(116(142)183)74-88-40-26-24-27-41-88)45-33-35-61-152-118(185)94(139)44-32-34-60-150-112(179)84-205-85-113(180)151-65-39-69-203-71-73-204-72-70-202-68-38-64-149-111(178)57-55-99(131(198)199)161-117(184)92-52-50-91(51-53-92)80-155-110(177)48-30-22-20-18-16-14-12-10-11-13-15-17-19-21-23-31-49-114(181)182/h58-59,66-67,81,86-89,91-104,106-107,115,172-174H,9-57,60-65,68-80,82-85,139H2,1-8H3,(H2,140,175)(H2,141,176)(H2,142,183)(H,148,156)(H,149,178)(H,150,179)(H,151,180)(H,152,185)(H,155,177)(H,157,188)(H,158,191)(H,159,186)(H,160,196)(H,161,184)(H,162,187)(H,163,190)(H,164,192)(H,165,189)(H,166,193)(H,167,201)(H,168,200)(H,169,194)(H,170,195)(H,181,182)(H,198,199)(H4,143,144,153)(H4,145,146,154)/t87-,91-,92-,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,106+,107-,115+,138+/m1/s1
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| InChIKey |
UYIPZDWQLHYZMF-ALVIGKDTSA-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