General Information of the Compound
| Compound ID |
CP0953634
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| Compound Name |
ELABELA
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| Formula |
C167H279N59O39S4
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| Molecular Weight |
3865.711
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCSC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
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| InChI |
InChI=1S/C167H279N59O39S4/c1-84(2)68-107(208-135(238)95(36-20-22-54-168)198-132(235)97(38-24-56-187-162(173)174)197-130(233)90(13)195-131(234)104(52-66-266-15)205-156(259)129(91(14)228)222-148(251)110(71-87(7)8)209-146(249)114(76-125(172)231)215-155(258)127(88(9)10)220-154(257)121-46-31-63-224(121)157(260)105(43-29-61-192-167(183)184)206-138(241)102-49-51-126(232)196-102)141(244)202-99(40-26-58-189-164(177)178)134(237)199-96(37-21-23-55-169)136(239)211-111(73-93-77-185-82-193-93)144(247)213-113(75-124(171)230)147(250)219-118-81-269-268-80-117(218-137(240)100(41-27-59-190-165(179)180)200-133(236)98(39-25-57-188-163(175)176)201-139(242)103(48-50-123(170)229)204-142(245)108(69-85(3)4)210-151(118)254)150(253)207-106(53-67-267-16)158(261)223-62-30-44-119(223)152(255)214-109(70-86(5)6)143(246)212-112(74-94-78-186-83-194-94)145(248)217-116(79-227)149(252)203-101(42-28-60-191-166(181)182)140(243)221-128(89(11)12)160(263)225-64-32-45-120(225)153(256)216-115(72-92-34-18-17-19-35-92)159(262)226-65-33-47-122(226)161(264)265/h17-19,34-35,77-78,82-91,95-122,127-129,227-228H,20-33,36-76,79-81,168-169H2,1-16H3,(H2,170,229)(H2,171,230)(H2,172,231)(H,185,193)(H,186,194)(H,195,234)(H,196,232)(H,197,233)(H,198,235)(H,199,237)(H,200,236)(H,201,242)(H,202,244)(H,203,252)(H,204,245)(H,205,259)(H,206,241)(H,207,253)(H,208,238)(H,209,249)(H,210,254)(H,211,239)(H,212,246)(H,213,247)(H,214,255)(H,215,258)(H,216,256)(H,217,248)(H,218,240)(H,219,250)(H,220,257)(H,221,243)(H,222,251)(H,264,265)(H4,173,174,187)(H4,175,176,188)(H4,177,178,189)(H4,179,180,190)(H4,181,182,191)(H4,183,184,192)/t90-,91+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,127-,128-,129-/m0/s1
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| InChIKey |
DPRRRPISZZAPRW-HZBPPLAJSA-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