General Information of the Compound
| Compound ID |
CP0850758
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| Compound Name |
procalcitonin
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| Structure |
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| Formula |
C153H228N40O47S3
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| Molecular Weight |
3475.941
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C
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| InChI |
InChI=1S/C153H228N40O47S3/c1-17-76(8)120(146(233)164-67-115(207)185-119(75(6)7)145(232)163-64-113(205)167-78(10)152(239)192-50-29-38-107(192)143(230)165-68-118(211)212)187-126(213)77(9)168-147(234)122(80(12)196)188-132(219)93(45-47-110(157)202)172-144(231)108-39-30-51-193(108)153(240)104(58-86-35-25-20-26-36-86)182-150(237)124(82(14)198)190-140(227)100(59-88-63-160-72-166-88)178-134(221)97(55-84-31-21-18-22-32-84)176-129(216)91(37-27-28-49-154)170-137(224)102(61-112(159)204)179-135(222)98(56-85-33-23-19-24-34-85)177-138(225)103(62-117(209)210)180-130(217)92(44-46-109(156)201)173-149(236)123(81(13)197)189-139(226)99(57-87-40-42-89(200)43-41-87)181-148(235)121(79(11)195)186-116(208)66-162-128(215)95(53-73(2)3)174-131(218)94(48-52-241-16)171-142(229)106-71-243-242-70-90(155)127(214)161-65-114(206)169-101(60-111(158)203)136(223)175-96(54-74(4)5)133(220)183-105(69-194)141(228)191-125(83(15)199)151(238)184-106/h18-26,31-36,40-43,63,72-83,90-108,119-125,194-200H,17,27-30,37-39,44-62,64-71,154-155H2,1-16H3,(H2,156,201)(H2,157,202)(H2,158,203)(H2,159,204)(H,160,166)(H,161,214)(H,162,215)(H,163,232)(H,164,233)(H,165,230)(H,167,205)(H,168,234)(H,169,206)(H,170,224)(H,171,229)(H,172,231)(H,173,236)(H,174,218)(H,175,223)(H,176,216)(H,177,225)(H,178,221)(H,179,222)(H,180,217)(H,181,235)(H,182,237)(H,183,220)(H,184,238)(H,185,207)(H,186,208)(H,187,213)(H,188,219)(H,189,226)(H,190,227)(H,191,228)(H,209,210)(H,211,212)/t76-,77-,78-,79+,80+,81+,82+,83+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,119-,120-,121-,122-,123-,124-,125-/m0/s1
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| InChIKey |
CWCXERYKLSEGEZ-KDKHKZEGSA-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