General Information of the Compound
| Compound ID |
CP0873314
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| Compound Name |
(3R,6S,9S,12S,15S)-12-[(4-aminophenyl)methyl]-9-(3-carbamimidamidopropyl)-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-19-nitro-5,8,11,14,17-pentaoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1,4,7,10,13,16-benzothiapentazacyclononadecine-3-carboxamide
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| Structure |
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| Formula |
C42H48N14O8S
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| Molecular Weight |
909.003
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| Canonical SMILES |
N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
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| InChI |
InChI=1S/C42H48N14O8S/c43-24-9-7-22(8-10-24)14-31-39(60)51-30(6-3-13-48-42(45)46)38(59)54-32(15-23-18-49-29-5-2-1-4-27(23)29)40(61)55-34(36(44)57)20-65-35-12-11-26(56(63)64)17-28(35)37(58)52-33(41(62)53-31)16-25-19-47-21-50-25/h1-2,4-5,7-12,17-19,21,30-34,49H,3,6,13-16,20,43H2,(H2,44,57)(H,47,50)(H,51,60)(H,52,58)(H,53,62)(H,54,59)(H,55,61)(H4,45,46,48)/t30-,31-,32-,33-,34-/m0/s1
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| InChIKey |
IWAUFRDGFUVRHZ-LJADHVKFSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00911, Melanocyte-stimulating hormone receptor