General Information of the Compound
| Compound ID |
CP0383226
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C93H141N31O20
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| Molecular Weight |
2013.348
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
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| InChI |
InChI=1S/C93H141N31O20/c1-48(2)38-68(78(132)110-46-74(127)114-69(39-49(3)4)84(138)112-50(5)76(130)120-67(89(143)144)30-19-37-106-93(101)102)121-81(135)62(26-14-15-33-94)118-88(142)73(47-125)124-77(131)51(6)111-79(133)63(27-16-34-103-90(95)96)117-86(140)71(41-54-44-108-60-24-12-9-21-57(54)60)122-82(136)65(29-18-36-105-92(99)100)115-80(134)64(28-17-35-104-91(97)98)116-83(137)66(31-32-75(128)129)119-87(141)72(42-55-45-109-61-25-13-10-22-58(55)61)123-85(139)70(113-52(7)126)40-53-43-107-59-23-11-8-20-56(53)59/h8-13,20-25,43-45,48-51,62-73,107-109,125H,14-19,26-42,46-47,94H2,1-7H3,(H,110,132)(H,111,133)(H,112,138)(H,113,126)(H,114,127)(H,115,134)(H,116,137)(H,117,140)(H,118,142)(H,119,141)(H,120,130)(H,121,135)(H,122,136)(H,123,139)(H,124,131)(H,128,129)(H,143,144)(H4,95,96,103)(H4,97,98,104)(H4,99,100,105)(H4,101,102,106)/t50-,51-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1
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| InChIKey |
WPLKZLLYKPXLGA-BKPQCTSHSA-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: PT01792, C3a anaphylatoxin chemotactic receptor