General Information of the Compound
| Compound ID |
CP0206722
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| Compound Name |
(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-(4-fluorophenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C57H66F7N9O8
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| Molecular Weight |
1138.196
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)N(C)C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C57H66F7N9O8/c1-30(2)18-45(53(79)70-46(24-36-28-66-44-11-8-7-10-41(36)44)52(78)67-27-35-21-37(56(59,60)61)25-38(22-35)57(62,63)64)71-54(80)47-12-9-17-73(47)55(81)48(23-34-13-15-39(58)16-14-34)72(6)49(75)29-68-50(76)33(5)69-51(77)43(65)26-42-31(3)19-40(74)20-32(42)4/h7-8,10-11,13-16,19-22,25,28,30,33,43,45-48,66,74H,9,12,17-18,23-24,26-27,29,65H2,1-6H3,(H,67,78)(H,68,76)(H,69,77)(H,70,79)(H,71,80)/t33-,43-,45-,46-,47-,48-/m0/s1
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| InChIKey |
COKDWHNHZYOASY-LPAMGJINSA-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: PT01410, Substance-P receptor
Protein ID: PT02240, Substance-P receptor