General Information of the Compound
| Compound ID |
CP0402267
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C144H186Cl4N32O40S4
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| Molecular Weight |
3275.336
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(N)=O
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| InChI |
InChI=1S/C144H186Cl4N32O40S4/c1-69(2)43-97(165-133(209)105(55-115(189)190)173-135(211)107(57-117(193)194)175-139(215)109(63-181)157-73(9)183)127(203)159-91(35-37-113(185)186)123(199)167-99(47-75-23-15-13-16-24-75)129(205)169-101(51-79-59-153-89-29-21-19-27-83(79)89)131(207)177-111(141(217)171-103(53-81-61-151-67-155-81)137(213)179-119(71(5)6)143(219)161-93(39-41-221-11)125(201)163-95(121(149)197)49-77-31-33-85(145)87(147)45-77)65-223-224-66-112(142(218)172-104(54-82-62-152-68-156-82)138(214)180-120(72(7)8)144(220)162-94(40-42-222-12)126(202)164-96(122(150)198)50-78-32-34-86(146)88(148)46-78)178-132(208)102(52-80-60-154-90-30-22-20-28-84(80)90)170-130(206)100(48-76-25-17-14-18-26-76)168-124(200)92(36-38-114(187)188)160-128(204)98(44-70(3)4)166-134(210)106(56-116(191)192)174-136(212)108(58-118(195)196)176-140(216)110(64-182)158-74(10)184/h13-34,45-46,59-62,67-72,91-112,119-120,153-154,181-182H,35-44,47-58,63-66H2,1-12H3,(H2,149,197)(H2,150,198)(H,151,155)(H,152,156)(H,157,183)(H,158,184)(H,159,203)(H,160,204)(H,161,219)(H,162,220)(H,163,201)(H,164,202)(H,165,209)(H,166,210)(H,167,199)(H,168,200)(H,169,205)(H,170,206)(H,171,217)(H,172,218)(H,173,211)(H,174,212)(H,175,215)(H,176,216)(H,177,207)(H,178,208)(H,179,213)(H,180,214)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)/t91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,119-,120-/m0/s1
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| InChIKey |
MLNCYEGBKFHSBL-NBIMRMOJSA-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