General Information of the Compound
| Compound ID |
CP0440473
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| Compound Name |
(2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenothiazin-10-ylpropanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
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| Structure |
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| Formula |
C63H75N15O8S
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| Molecular Weight |
1202.457
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCN1c2ccccc2Sc2ccccc12)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C63H75N15O8S/c1-37(2)56(62(85)72-38(3)58(81)75-50(30-43-33-66-36-70-43)63(86)77-25-14-17-44(77)34-68-47(57(64)80)27-40-15-6-5-7-16-40)76-59(82)39(4)71-60(83)48(28-41-31-67-46-19-9-8-18-45(41)46)74-61(84)49(29-42-32-65-35-69-42)73-55(79)24-26-78-51-20-10-12-22-53(51)87-54-23-13-11-21-52(54)78/h5-13,15-16,18-23,31-33,35-39,44,47-50,56,67-68H,14,17,24-30,34H2,1-4H3,(H2,64,80)(H,65,69)(H,66,70)(H,71,83)(H,72,85)(H,73,79)(H,74,84)(H,75,81)(H,76,82)/t38-,39+,44-,47+,48+,49+,50+,56+/m1/s1
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| InChIKey |
IJGKFNWVMNPSHQ-PWEMGPSHSA-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