General Information of the Compound
| Compound ID |
CP0902724
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| Compound Name |
(2S)-2-[[2-[2-[2-[[2-[4-[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-N-[(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]pentanediamide
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| Structure |
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| Formula |
C70H111N21O19S2
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| Molecular Weight |
1614.92
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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)COCCOCCNC(=O)CN1CCN(C(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](CO)NC(=O)CN(C)C)CC1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C70H111N21O19S2/c1-40(2)26-50(67(105)84-48(62(72)100)16-25-111-9)85-68(106)52(28-45-30-73-38-78-45)82-56(95)31-76-70(108)61(41(3)4)88-63(101)42(5)80-66(104)51(27-44-29-75-47-13-11-10-12-46(44)47)86-65(103)49(14-15-55(71)94)81-59(98)36-110-24-23-109-22-17-74-57(96)34-90-18-20-91(21-19-90)60(99)32-77-64(102)54(37-112-39-79-43(6)93)87-69(107)53(35-92)83-58(97)33-89(7)8/h10-13,29-30,38,40-42,48-54,61,75,92H,14-28,31-37,39H2,1-9H3,(H2,71,94)(H2,72,100)(H,73,78)(H,74,96)(H,76,108)(H,77,102)(H,79,93)(H,80,104)(H,81,98)(H,82,95)(H,83,97)(H,84,105)(H,85,106)(H,86,103)(H,87,107)(H,88,101)/t42-,48-,49-,50-,51-,52-,53-,54-,61-/m0/s1
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| InChIKey |
PSUSIQCKPIRFRU-XEVOCAJGSA-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