General Information of the Compound
| Compound ID |
CP0373888
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| Compound Name |
(2S)-1-[(4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]-N-[(2S)-1-[[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C57H64F6N10O9S2
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| Molecular Weight |
1211.322
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C57H64F6N10O9S2/c1-31(2)19-42(52(79)69-44(24-35-27-65-41-12-7-6-11-39(35)41)50(77)66-26-34-20-36(56(58,59)60)25-37(21-34)57(61,62)63)70-54(81)47-13-8-18-73(47)55(82)46-30-84-83-29-45(71-49(76)40(64)22-33-14-16-38(74)17-15-33)51(78)67-28-48(75)68-43(53(80)72-46)23-32-9-4-3-5-10-32/h3-7,9-12,14-17,20-21,25,27,31,40,42-47,65,74H,8,13,18-19,22-24,26,28-30,64H2,1-2H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,81)(H,71,76)(H,72,80)/t40-,42-,43-,44-,45+,46+,47-/m0/s1
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| InChIKey |
ATLZVWRXMUZKNV-KMWMRXANSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor
Protein ID: PT01410, Substance-P receptor