General Information of the Compound
| Compound ID |
CP0902722
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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]-glycyl-4-aminobenzoyl-L-leucyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-serinyl-L-phenylalanyl-L-methioninamide
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| Structure |
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| Formula |
C71H98N18O18S
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| Molecular Weight |
1523.74
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC(=O)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(C)O)C(N)=O
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| InChI |
InChI=1S/C71H98N18O18S/c1-42(2)29-53(82-66(102)46-15-17-48(18-16-46)79-57(91)35-75-59(93)37-86-20-22-87(38-60(94)95)24-26-89(40-62(98)99)27-25-88(23-21-86)39-61(96)97)68(104)84-55(31-47-33-74-51-14-10-9-13-50(47)51)67(103)78-43(3)65(101)85-63(44(4)90)71(107)76-36-58(92)80-56(32-49-34-73-41-77-49)70(106)83-54(30-45-11-7-6-8-12-45)69(105)81-52(64(72)100)19-28-108-5/h6-18,33-34,41-44,52-56,63,74,90H,19-32,35-40H2,1-5H3,(H2,72,100)(H,73,77)(H,75,93)(H,76,107)(H,78,103)(H,79,91)(H,80,92)(H,81,105)(H,82,102)(H,83,106)(H,84,104)(H,85,101)(H,94,95)(H,96,97)(H,98,99)/t43-,44?,52-,53-,54-,55-,56-,63-/m0/s1
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| InChIKey |
GKEYFSAGBVJVAX-OUQQEOSESA-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