General Information of the Compound
| Compound ID |
CP0388695
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| Compound Name |
(3S)-N-tert-butyl-3-[(8-chloro-11-ethyl-3-fluoro-5H-benzo[b][1,4]benzodiazepin-6-ylidene)amino]pyrrolidine-1-carboxamide
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| Structure |
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| Formula |
C24H29ClFN5O
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| Molecular Weight |
457.981
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| Canonical SMILES |
CCN1c2ccc(F)cc2N=C(N[C@H]2CCN(C2)C(=O)NC(C)(C)C)c2cc(Cl)ccc12
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| InChI |
InChI=1S/C24H29ClFN5O/c1-5-31-20-8-6-15(25)12-18(20)22(28-19-13-16(26)7-9-21(19)31)27-17-10-11-30(14-17)23(32)29-24(2,3)4/h6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,27,28)(H,29,32)/t17-/m0/s1
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| InChIKey |
NIVBGOGCJSMNMG-KRWDZBQOSA-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: PT01042, Serine/threonine-protein kinase PAK 1
Protein ID: PT01573, Serine/threonine-protein kinase PAK 2
Protein ID: PT01076, Serine/threonine-protein kinase PAK 3
Protein ID: PT01317, Serine/threonine-protein kinase PAK 4