General Information of the Compound
| Compound ID |
CP0459569
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| Compound Name |
4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-(cyclopropylmethyl)benzamide
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| Structure |
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| Formula |
C33H36N6O4
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| Molecular Weight |
580.689
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| Canonical SMILES |
Oc1ccc(C[C@H](NC(=O)Nc2ccc(cc2)C(=O)NCC2CC2)C(=O)NC2CCN(Cc3ccc(cc3)C#N)C2)cc1
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| InChI |
InChI=1S/C33H36N6O4/c34-18-23-1-5-25(6-2-23)20-39-16-15-28(21-39)36-32(42)30(17-22-7-13-29(40)14-8-22)38-33(43)37-27-11-9-26(10-12-27)31(41)35-19-24-3-4-24/h1-2,5-14,24,28,30,40H,3-4,15-17,19-21H2,(H,35,41)(H,36,42)(H2,37,38,43)/t28?,30-/m0/s1
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| InChIKey |
BRQVGSTYYOHAJE-TXDWVUBVSA-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: PT01310, Muscarinic acetylcholine receptor M1
Protein ID: PT01198, Muscarinic acetylcholine receptor M2
Protein ID: PT01266, Muscarinic acetylcholine receptor M3