General Information of the Compound
| Compound ID |
CP0402855
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| Compound Name |
(2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylamino]pentan-2-yl]hexanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C54H73F15N12O15
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| Molecular Weight |
1415.217
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc34)CC2)CC1
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| InChI |
InChI=1S/C44H68N12O5.5C2HF3O2/c1-32(57)50-37(14-6-8-20-45)43(61)52-36(15-10-21-49-44(46)47)42(60)48-22-26-54-29-27-53(28-30-54)23-9-7-11-33-18-24-55(25-19-33)31-40(58)56-38-16-4-2-12-34(38)41(59)51-35-13-3-5-17-39(35)56;5*3-2(4,5)1(6)7/h2-5,12-13,16-17,33,36-37H,6-11,14-15,18-31,45H2,1H3,(H,48,60)(H,50,57)(H,51,59)(H,52,61)(H4,46,47,49);5*(H,6,7)/t36-,37-;;;;;/m0...../s1
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| InChIKey |
FPYAQRXRBVHTRN-NAVQYVAVSA-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