General Information of the Compound
| Compound ID |
CP0412985
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| Compound Name |
(2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C36H45F9N8O9
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| Molecular Weight |
904.785
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@@H](CCCNC(N)=N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
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| InChI |
InChI=1S/C30H42N8O3.3C2HF3O2/c31-23(10-7-17-35-30(32)33)29(41)34-16-6-5-8-21-14-18-37(19-15-21)20-27(39)38-25-12-3-1-9-22(25)28(40)36-24-11-2-4-13-26(24)38;3*3-2(4,5)1(6)7/h1-4,9,11-13,21,23H,5-8,10,14-20,31H2,(H,34,41)(H,36,40)(H4,32,33,35);3*(H,6,7)/t23-;;;/m0.../s1
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| InChIKey |
ONIJRTOENNPBIQ-AQUVTFJZSA-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
Protein ID: PT01156, Muscarinic acetylcholine receptor M4
Protein ID: PT01516, Muscarinic acetylcholine receptor M5