General Information of the Compound
| Compound ID |
CP0235708
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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]amino]-3-(4-bromophenyl)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 |
C56H64BrF6N9O8
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| Molecular Weight |
1185.075
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Br)cc1)NC(=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/C56H64BrF6N9O8/c1-29(2)17-44(52(78)70-45(23-35-27-65-43-10-7-6-9-40(35)43)51(77)66-26-34-20-36(55(58,59)60)24-37(21-34)56(61,62)63)71-53(79)47-11-8-16-72(47)54(80)46(22-33-12-14-38(57)15-13-33)69-48(74)28-67-49(75)32(5)68-50(76)42(64)25-41-30(3)18-39(73)19-31(41)4/h6-7,9-10,12-15,18-21,24,27,29,32,42,44-47,65,73H,8,11,16-17,22-23,25-26,28,64H2,1-5H3,(H,66,77)(H,67,75)(H,68,76)(H,69,74)(H,70,78)(H,71,79)/t32-,42-,44-,45-,46-,47-/m0/s1
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| InChIKey |
NGTSXDWOKUNRLY-OLBHHIGCSA-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