General Information of the Compound
| Compound ID |
CP0054858
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| Compound Name |
2-[2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propionylamino]-3-(4-iodo-phenyl)-propionylamino]-5-guanidino-pentanoic acid [1-carbamoyl-2-(1H-indol-3-yl)-ethyl]-amide
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| Synonyms |
2-[2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propionylamino]-3-(4-iodo-phenyl)-propionylamino]-5-guanidino-pentanoic acid [1-carbamoyl-2-(1H-indol-3-yl)-ethyl]-amide
Ac-His-DPhe(pI)-Arg-Trp-NH2
BDBM50115373
CHEMBL322610
JRH-322-18
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| Structure |
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| Formula |
C34H42IN11O5
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| Molecular Weight |
811.686
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C34H42IN11O5/c1-19(47)43-29(15-23-17-39-18-42-23)33(51)46-28(13-20-8-10-22(35)11-9-20)32(50)44-26(7-4-12-40-34(37)38)31(49)45-27(30(36)48)14-21-16-41-25-6-3-2-5-24(21)25/h2-3,5-6,8-11,16-18,26-29,41H,4,7,12-15H2,1H3,(H2,36,48)(H,39,42)(H,43,47)(H,44,50)(H,45,49)(H,46,51)(H4,37,38,40)/t26-,27-,28+,29-/m0/s1
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| InChIKey |
OBADRSUMIBIHEX-FKWFRFQNSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor
Clinical Information about the Compound
Drug 1 ( Ac-His-DPhe(pI)-Arg-Trp-NH2 )
| Drug Name | Ac-His-DPhe(pI)-Arg-Trp-NH2 | ||
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