General Information of the Compound
| Compound ID |
CP0859028
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| Compound Name |
ProTx
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| Structure |
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| Formula |
C156H239N43O38S7
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| Molecular Weight |
3549.36
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)[C@@H](C)CC)C(=O)O
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| InChI |
InChI=1S/C156H239N43O38S7/c1-14-81(9)124(152(234)198-125(154(236)237)82(10)15-2)197-137(219)100(41-25-29-56-160)178-130(212)97(38-22-26-53-157)179-146(228)114-73-240-242-75-116-150(232)193-115-74-241-239-72-113(190-128(210)93(161)62-85-44-46-89(202)47-45-85)145(227)182-104(48-50-119(162)203)135(217)177-98(39-23-27-54-158)132(214)185-108(63-86-67-169-94-35-19-16-32-90(86)94)139(221)183-105(52-59-238-13)136(218)186-110(65-88-69-171-96-37-21-18-34-92(88)96)143(225)199-126(84(12)201)153(235)195-118(149(231)188-111(66-122(207)208)141(223)189-112(71-200)144(226)173-83(11)127(209)175-101(42-30-57-167-155(163)164)131(213)176-99(134(216)191-116)40-24-28-55-159)77-244-243-76-117(194-151(233)123(80(7)8)196-142(224)106(60-78(3)4)174-120(204)70-172-129(211)103(181-147(115)229)49-51-121(205)206)148(230)180-102(43-31-58-168-156(165)166)133(215)184-107(61-79(5)6)138(220)187-109(140(222)192-114)64-87-68-170-95-36-20-17-33-91(87)95/h16-21,32-37,44-47,67-69,78-84,93,97-118,123-126,169-171,200-202H,14-15,22-31,38-43,48-66,70-77,157-161H2,1-13H3,(H2,162,203)(H,172,211)(H,173,226)(H,174,204)(H,175,209)(H,176,213)(H,177,217)(H,178,212)(H,179,228)(H,180,230)(H,181,229)(H,182,227)(H,183,221)(H,184,215)(H,185,214)(H,186,218)(H,187,220)(H,188,231)(H,189,223)(H,190,210)(H,191,216)(H,192,222)(H,193,232)(H,194,233)(H,195,235)(H,196,224)(H,197,219)(H,198,234)(H,199,225)(H,205,206)(H,207,208)(H,236,237)(H4,163,164,167)(H4,165,166,168)/t81-,82-,83-,84+,93-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,123-,124-,125-,126-/m0/s1
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| InChIKey |
UNBZVXLYWABHDL-JMCQEQFNSA-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
Protein ID: PT04059, Sodium channel protein type 2 subunit alpha
Protein ID: PT01000, Sodium channel protein type 9 subunit alpha