General Information of the Compound
| Compound ID |
CP0438937
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-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]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C95H143N35O21
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| Molecular Weight |
2111.413
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)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](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)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/C95H143N35O21/c1-47(2)36-66(78(138)116-46-75(134)119-67(37-48(3)4)84(144)117-49(5)77(137)125-65(90(150)151)28-17-35-112-95(106)107)126-80(140)61(25-14-32-109-92(100)101)122-89(149)72(42-74(97)133)130-83(143)64(29-30-76(135)136)124-79(139)60(24-13-31-108-91(98)99)120-86(146)69(39-52-44-114-58-22-11-8-19-55(52)58)127-81(141)62(26-15-33-110-93(102)103)123-88(148)71(41-73(96)132)129-82(142)63(27-16-34-111-94(104)105)121-87(147)70(40-53-45-115-59-23-12-9-20-56(53)59)128-85(145)68(118-50(6)131)38-51-43-113-57-21-10-7-18-54(51)57/h7-12,18-23,43-45,47-49,60-72,113-115H,13-17,24-42,46H2,1-6H3,(H2,96,132)(H2,97,133)(H,116,138)(H,117,144)(H,118,131)(H,119,134)(H,120,146)(H,121,147)(H,122,149)(H,123,148)(H,124,139)(H,125,137)(H,126,140)(H,127,141)(H,128,145)(H,129,142)(H,130,143)(H,135,136)(H,150,151)(H4,98,99,108)(H4,100,101,109)(H4,102,103,110)(H4,104,105,111)(H4,106,107,112)/t49-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
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| InChIKey |
SHOXDOORFZYHLU-AFASJTDNSA-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