COMPOUNDS FOR BIOLOGICAL SCREENING
AND LEAD OPTIMIZATION


Vitas-M Lab ID: STL057447
Chemical Name: 2-[(E)-(3-{[(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)(3-{[(carboxymethyl)amino]methyl}-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate(non-preferredname)
Smiles: OC(=O)CNCC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])\c2cc(C)c(c(c2)CNCC(=O)O)O)/C=C(C1=O)C

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Saltdata: Na+
Molecular Weight: 555.59
Empirical Formula: C27H27N2O9S

Physical State: Dry powder
Available Amount: 310 mg

Lipinsky:
logP: 1.797
Rotatable bonds: 13
H-donors: 5
H-acceptors: 9
PSA: 201
Number of rings: 3

     

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