General Information of the Compound
| Compound ID |
CP0470638
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| Compound Name |
(2S)-2-[[(2S,3S)-2-[[(3R,6S,12S,15S)-15-amino-12-(4-aminobutyl)-26-hydroxy-20-(2-nitrophenyl)sulfonyl-5,11,14-trioxo-4,10,13,20-tetrazatricyclo[23.3.1.06,10]nonacosa-1(29),22,25,27-tetraene-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
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| Structure |
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| Formula |
C48H71N9O12S
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| Molecular Weight |
998.214
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(CC=CCN(CCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N1)S(=O)(=O)c1ccccc1[N+]([O-])=O)c2)C(=O)N[C@@H](CC(C)C)C(O)=O
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| InChI |
InChI=1S/C48H71N9O12S/c1-5-31(4)42(46(62)53-37(48(64)65)27-30(2)3)54-44(60)36-29-32-21-22-40(58)33(28-32)15-9-12-24-55(70(68,69)41-20-7-6-18-38(41)57(66)67)25-13-10-16-34(50)43(59)51-35(17-8-11-23-49)47(63)56-26-14-19-39(56)45(61)52-36/h6-7,9,12,18,20-22,28,30-31,34-37,39,42,58H,5,8,10-11,13-17,19,23-27,29,49-50H2,1-4H3,(H,51,59)(H,52,61)(H,53,62)(H,54,60)(H,64,65)/t31-,34-,35-,36+,37-,39-,42-/m0/s1
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| InChIKey |
TVMJNXHHEYHGGK-HVJTVJTHSA-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: PT02429, Neurotensin receptor type 1