General Information of the Compound
| Compound ID |
CP0410852
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| Compound Name |
(2S,5S,8S,11S,14R,19R,22S,25S,28S,34S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(2-amino-2-oxoethyl)-11-benzyl-34-[3-(diaminomethylideneamino)propyl]-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-8,25-dimethyl-3,6,9,12,20,23,26,32,36-nonaoxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriacontane-14-carboxamide
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| Structure |
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| Formula |
C71H90N20O15S3
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| Molecular Weight |
1559.827
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCN=C(N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
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| InChI |
InChI=1S/C71H90N20O15S3/c1-37-61(97)85-51(25-39-9-4-3-5-10-39)66(102)90-56(68(104)84-50(60(74)96)24-41-16-20-46(93)21-17-41)34-109-108-33-55(89-63(99)48(72)23-40-14-18-45(92)19-15-40)69(105)86-52(27-44-30-77-36-80-44)64(100)81-38(2)62(98)88-54-32-107-35-59(95)91(31-43(83-67(54)103)11-8-22-78-71(75)76)57(26-42-29-79-49-13-7-6-12-47(42)49)70(106)87-53(28-58(73)94)65(101)82-37/h3-7,9-10,12-21,29-30,36-38,43,48,50-57,79,92-93H,8,11,22-28,31-35,72H2,1-2H3,(H2,73,94)(H2,74,96)(H,77,80)(H,81,100)(H,82,101)(H,83,103)(H,84,104)(H,85,97)(H,86,105)(H,87,106)(H,88,98)(H,89,99)(H,90,102)(H4,75,76,78)/t37-,38-,43-,48-,50-,51-,52-,53-,54+,55-,56-,57-/m0/s1
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| InChIKey |
APKRYKHCQYCPOP-GWRXOYJXSA-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: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor