COMPOUNDS FOR BIOLOGICAL SCREENING
AND LEAD OPTIMIZATION


Vitas-M Lab ID: STL147074
Chemical Name: 2-{(E)-[3-{[(carboxymethyl)amino]methyl}-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl][3-{[(carboxymethyl)amino]methyl}-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]methyl}benzenesulfonate(
Smiles: OC(=O)CNCC1=C(C)/C(=C(/c2ccccc2S(=O)(=O)[O-])\c2cc(C(C)C)c(c(c2C)CNCC(=O)O)O)/C=C(C1=O)C(C)C

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Saltdata: Na+
Molecular Weight: 639.75
Empirical Formula: C33H39N2O9S

Physical State: Dry powder
Available Amount: 300 mg

Lipinsky:
logP: 4.605
Rotatable bonds: 15
H-donors: 5
H-acceptors: 9
PSA: 201
Number of rings: 3

     

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