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AK-968/12021064 is available in 56 mg

Compound details
MDL #:		MFCD01450855
Formula:		C26 H25 N7 O3
Weight:		483.53
Salt Data:		0.2 C2H5OH
Chiral info:		Not available
Name:		2-amino-4-[3-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}methyl)-4-methoxyphenyl]-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile
SMILES:		COc2ccc(cc2(Cn1nc(C)c(c1(C))[N+](=O)[O-]))C3C4CCCC=C4(C(C#N)=C(N)C3(C#N)(C#N))
InChI^TM:		InChI=1S/C26H25N7O3/c1-15-24(33(34)35)16(2)32(31-15)12-18-10-17(8-9-22(18)36-3)23-20-7-5-4-6-19(20)21(11-27)25(30)26(23,13-28)14-29/h6,8-10,20,23H,4-5,7,12,30H2,1-3H3
InChIKey^TM:		HWFNQCNBHDTFTE-UHFFFAOYSA-N

Toxicity predictions
Rat Oral LD₅₀:		95 mg/Kg
Chronic LOAEL:		4.63 mg/Kg
AMES Mutagenicity:		1
Developmental Toxicity Potential:		1

Chemical properties calculations
LogP:	4.79	H-acceptors: 6
LogS:	-6.46	H-donors: 1
tPSA:	167.58 Å²	Rotatable bonds: 5

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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.