General Information of the Compound
| Compound ID |
CP0372408
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| Compound Name |
(S)-2-((S)-2-(2-((R)-2-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)propanamido)acetamido)-3-phenylpropanamido)-N-((S)-1-((S)-1-((S)-1-(3,5-bis(trifluoromethyl)benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylamino)-1-oxo-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)propan-2-yl)hexanamide
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| Structure |
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| Formula |
C64H80F6N10O15
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| Molecular Weight |
1343.387
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](CC(C)C)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/C64H80F6N10O15/c1-5-6-15-45(77-60(92)47(25-35-12-8-7-9-13-35)76-51(83)30-74-55(87)34(4)75-56(88)43(71)24-36-17-19-41(82)20-18-36)58(90)80-49(32-94-62-54(86)53(85)52(84)50(31-81)95-62)61(93)78-46(21-33(2)3)59(91)79-48(26-38-29-72-44-16-11-10-14-42(38)44)57(89)73-28-37-22-39(63(65,66)67)27-40(23-37)64(68,69)70/h7-14,16-20,22-23,27,29,33-34,43,45-50,52-54,62,72,81-82,84-86H,5-6,15,21,24-26,28,30-32,71H2,1-4H3,(H,73,89)(H,74,87)(H,75,88)(H,76,83)(H,77,92)(H,78,93)(H,79,91)(H,80,90)/t34-,43+,45+,46+,47+,48+,49+,50-,52-,53+,54-,62-/m1/s1
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| InChIKey |
BLKHBPBPTMODSH-RAWAAWEYSA-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
Protein ID: PT02240, Substance-P receptor