General Information of the Compound
| Compound ID |
CP0943492
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| Compound Name |
(4S)-4-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]amino]-6-amino-hexanoyl]amino]-5-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-5-oxo-pentanoic acid
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| Structure |
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| Formula |
C69H109N21O19S2
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| Molecular Weight |
1600.893
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](CO)NC(=O)CN(C)C)C(C)C)C(N)=O
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| InChI |
InChI=1S/C69H109N21O19S2/c1-36(2)24-48(66(106)83-44(59(72)99)21-23-110-9)86-67(107)50(26-41-28-73-34-77-41)81-55(95)30-76-69(109)58(37(3)4)89-60(100)38(5)79-65(105)49(25-40-27-74-43-15-11-10-14-42(40)43)87-64(104)46(17-19-53(71)93)84-63(103)47(18-20-57(97)98)85-62(102)45(16-12-13-22-70)80-54(94)29-75-61(101)52(33-111-35-78-39(6)92)88-68(108)51(32-91)82-56(96)31-90(7)8/h10-11,14-15,27-28,34,36-38,44-52,58,74,91H,12-13,16-26,29-33,35,70H2,1-9H3,(H2,71,93)(H2,72,99)(H,73,77)(H,75,101)(H,76,109)(H,78,92)(H,79,105)(H,80,94)(H,81,95)(H,82,96)(H,83,106)(H,84,103)(H,85,102)(H,86,107)(H,87,104)(H,88,108)(H,89,100)(H,97,98)/t38-,44-,45-,46-,47-,48-,49-,50-,51-,52-,58-/m0/s1
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| InChIKey |
ITAVREAGRCNVNH-DJFOQIABSA-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: PT02814, Gastrin-releasing peptide receptor
Protein ID: PT06389, Neuromedin-B receptor