Maybridge4_003416 - Compound Summary (CID 100106)
  Table of Contents
 BioActivity Results:
Tested in BioAssays: All: 61 Inactive: 59
BioActivity Summary: This Compound with Similar Compounds
AID: 1533 Source: PCMD
Rml C and D inhibition 384-well mixture HTS from 1536-well compound plates
AID: 1531 Source: NMMLSC
Multiplex HTS Assay for Inhibitors of MEK Kinase PB1 Domains, specifically MEK5 binding to MEK Kinase 2 Wildtype
AID: 1530 Source: NMMLSC
Multiplex HTS Assay for Inhibitors of MEK Kinase PB1 Domains, specifically MEK5 MEK Kinase 2 mutant
AID: 1529 Source: NMMLSC
Multiplex HTS Assay for Inhibitors of MEK Kinase PB1 Domains, specifically MEK5 MEK Kinase3 Wildtype
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 Properties Computed from Structure:
| Molecular Weight | 337.36916 [g/mol] | | Molecular Formula | C20H19NO4 | | XLogP3-AA | 3.4 | | H-Bond Donor | 1 | | H-Bond Acceptor | 4 | | Rotatable Bond Count | 4 | | Exact Mass | 337.131408 | | MonoIsotopic Mass | 337.131408 | | Topological Polar Surface Area | 66.8 | | Heavy Atom Count | 25 | | Formal Charge | 0 | | Complexity | 500 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 0 | | Undefined Atom StereoCenter Count | 1 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: 1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
Canonical SMILES: C1CC(N(C1)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O
InChI: InChI=1S/C20H19NO4/c22-19(23)18-10-5-11-21(18)20(24)25-12-17-15-8-3-1-6-
13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,22,23)
InChIKey: ZPGDWQNBZYOZTI-UHFFFAOYSA-N
Compound Information:
 Substance Information:
Substances:
All: 13 Links Same structure: 12 Links Mixture: 1 LinkCategory: [for same structure substances]
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| Compound ID | 100106 |
| | Molecular Weight | 337.36916 [g/mol] |
| | Molecular Formula | C20H19NO4 |
| | XLogP3-AA | 3.4 |
| | H-Bond Donor | 1 |
| | H-Bond Acceptor | 4 |
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