General Information of the Compound
| Compound ID |
CP0449426
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| Compound Name |
(2S)-2-amino-3-[4-[4-[(3S)-3-amino-4-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S,3R)-1-(carboxymethylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]phenyl]phenyl]propanoic acid
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| Synonyms |
Bip-tyr-thr-pro-thr(obzl)-gly
CHEMBL374492
bip-tyr-thr-pro-thr(obzl)-gly
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| Structure |
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| Formula |
C50H61N7O12
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| Molecular Weight |
952.075
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)c1ccc(cc1)-c1ccc(C[C@H](N)C(O)=O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)OCc1ccccc1)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C50H61N7O12/c1-28(34-17-19-36(20-18-34)35-15-11-31(12-16-35)24-38(51)50(67)68)42(52)47(64)54-39(25-32-13-21-37(59)22-14-32)45(62)55-43(29(2)58)49(66)57-23-7-10-40(57)46(63)56-44(48(65)53-26-41(60)61)30(3)69-27-33-8-5-4-6-9-33/h4-6,8-9,11-22,28-30,38-40,42-44,58-59H,7,10,23-27,51-52H2,1-3H3,(H,53,65)(H,54,64)(H,55,62)(H,56,63)(H,60,61)(H,67,68)/t28?,29-,30-,38+,39+,40+,42+,43+,44+/m1/s1
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| InChIKey |
MGKWXTIOHURCAH-LZDYDXGASA-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: PT01487, Sodium-dependent dopamine transporter
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Clinical Information about the Compound