General Information of the Compound
| Compound ID |
CP0484217
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| Compound Name |
(2S)-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide
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| Structure |
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| Formula |
C119H172Cl2F3N17O30
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| Molecular Weight |
2448.674
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| Canonical SMILES |
CC(C)c1cc(nn2cc(nc12)C(=O)N1CCN(CC1(C)C)C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)Nc2ccc3c(CN4CCCC4)nn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)NCc2ccccc2)nn1)-c1ccc(F)cc1
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| InChI |
InChI=1S/C119H172Cl2F3N17O30/c1-91(2)99-84-106(94-16-18-95(122)19-17-94)133-141-89-109(129-114(99)141)117(147)139-33-32-137(90-119(139,3)4)113(144)26-25-112(143)126-29-35-149-37-39-151-41-43-153-45-47-155-49-51-157-53-55-159-57-59-161-61-63-163-65-67-165-69-71-167-73-75-169-77-79-171-80-78-170-76-74-168-72-70-166-68-66-164-64-62-162-60-58-160-56-54-158-52-50-156-48-46-154-44-42-152-40-38-150-36-34-138-86-97(132-135-138)21-24-111(142)125-28-27-105(115(145)127-85-92-11-6-5-7-12-92)130-116(146)107(82-93-15-23-103(123)104(124)81-93)131-118(148)128-96-20-22-98-108(88-136-30-8-9-31-136)134-140(110(98)83-96)87-100-101(120)13-10-14-102(100)121/h5-7,10-20,22-23,81,83-84,86,89,91,105,107H,8-9,21,24-80,82,85,87-88,90H2,1-4H3,(H,125,142)(H,126,143)(H,127,145)(H,130,146)(H2,128,131,148)/t105-,107-/m0/s1
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| InChIKey |
NDOSSVSVYPBESY-PZMJSKFESA-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: PT01871, Proteinase-activated receptor 1
Protein ID: PT04124, Proteinase-activated receptor 2