General Information of the Compound
| Compound ID |
CP0396247
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| Compound Name |
(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
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| Structure |
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| Formula |
C47H51IN8O5
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| Molecular Weight |
934.88
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(N)=O
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| InChI |
InChI=1S/C47H51IN8O5/c1-30(57)53-41(28-32-16-22-37(23-17-32)35-11-6-3-7-12-35)45(60)54-39(13-8-26-52-47(50)51)44(59)56-42(29-33-18-24-38(48)25-19-33)46(61)55-40(43(49)58)27-31-14-20-36(21-15-31)34-9-4-2-5-10-34/h2-7,9-12,14-25,39-42H,8,13,26-29H2,1H3,(H2,49,58)(H,53,57)(H,54,60)(H,55,61)(H,56,59)(H4,50,51,52)/t39-,40-,41-,42+/m0/s1
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| InChIKey |
ICYGAGYCWIIAPT-QSJDGAHRSA-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: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor