General Information of the Compound
| Compound ID |
CP0393548
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| Compound Name |
(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-(hex-5-ynoylamino)hexanamide
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| Structure |
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| Formula |
C56H72N14O8
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| Molecular Weight |
1069.282
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| Canonical SMILES |
NC(N)=NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC#C)C(N)=O
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| InChI |
InChI=1S/C56H72N14O8/c1-2-3-6-26-48(71)61-28-14-13-24-43(51(57)74)66-50(73)35-64-52(75)46(31-39-33-63-42-23-12-11-22-41(39)42)70-53(76)44(25-16-29-62-56(58)59)68-54(77)45(30-38-19-9-5-10-20-38)69-55(78)47(32-40-34-60-36-65-40)67-49(72)27-15-21-37-17-7-4-8-18-37/h1,4-5,7-12,17-20,22-23,33-34,36,43-47,63H,3,6,13-16,21,24-32,35H2,(H2,57,74)(H,60,65)(H,61,71)(H,64,75)(H,66,73)(H,67,72)(H,68,77)(H,69,78)(H,70,76)(H4,58,59,62)/t43-,44-,45+,46-,47-/m0/s1
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| InChIKey |
QIKIYIZHGOCQOO-UFPLGCMVSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor