General Information of the Compound
| Compound ID |
CP0902725
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| Compound Name |
N-[(3beta,5beta,12alpha)-3-[[[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]acetyl]amino]-4-hydrazinobenzoyl-L-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide
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| Structure |
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| Formula |
C68H100N20O18S
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| Molecular Weight |
1517.737
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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)c1ccc(NNC(=O)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C68H100N20O18S/c1-39(2)27-50(66(104)78-48(61(70)99)17-26-107-6)80-67(105)52(29-45-31-71-38-75-45)77-54(90)32-74-68(106)60(40(3)4)82-62(100)41(5)76-65(103)51(28-43-30-72-47-10-8-7-9-46(43)47)81-64(102)49(15-16-53(69)89)79-63(101)42-11-13-44(14-12-42)83-84-55(91)33-73-56(92)34-85-18-20-86(35-57(93)94)22-24-88(37-59(97)98)25-23-87(21-19-85)36-58(95)96/h7-14,30-31,38-41,48-52,60,72,83H,15-29,32-37H2,1-6H3,(H2,69,89)(H2,70,99)(H,71,75)(H,73,92)(H,74,106)(H,76,103)(H,77,90)(H,78,104)(H,79,101)(H,80,105)(H,81,102)(H,82,100)(H,84,91)(H,93,94)(H,95,96)(H,97,98)/t41-,48-,49-,50-,51-,52-,60-/m0/s1
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| InChIKey |
GNUPALQEGZLPIC-PHDXWTAFSA-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