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AG-690/40697982 is not available from stock
(request for resupply)

Compound details
MDL #:		MFCD02226958
Formula:		C20 H19 Br N4 O3 S
Weight:		475.37
Chiral info:		Not available
Name:		methyl 4-[({[5-(2-bromophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
SMILES:		CCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)OC)c3ccccc3Br
InChI^TM:		InChI=1S/C20H19BrN4O3S/c1-3-25-18(15-6-4-5-7-16(15)21)23-24-20(25)29-12-17(26)22-14-10-8-13(9-11-14)19(27)28-2/h4-11H,3,12H2,1-2H3,(H,22,26)
InChIKey^TM:		MQQQHWSZLZEKBK-UHFFFAOYSA-N

Toxicity predictions
Rat Oral LD₅₀:		3850 mg/Kg
Chronic LOAEL:		30.6 mg/Kg
Developmental Toxicity Potential:		0.28

Chemical properties calculations
LogP:	4.57	H-acceptors: 7
LogS:	-6.57	H-donors: 1
tPSA:	111.41 Å²	Rotatable bonds: 9

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Disclaimer: Predicted physical and biological properties, such as toxicity, mentioned on this website are indicative only and may not be relied upon in any way. Liability for damages of any kind resulting from reliance on these properties is expressly rejected.