956123-34-5

Name	CRT-0066101
Molecular Weight	338.41

Chemical Properties

Boiling point	518.5±50.0 °C(Predicted)
density	1.30±0.1 g/cm3(Predicted)
storage temp.	-20°C
solubility	H₂O: 15 mg/mL, clear
pka	8.10±0.50(Predicted)
color	white to beige
Water Solubility	H2O: 15mg/mL, clear
InChI	1S/C18H22N6O.ClH/c1-3-14(19)10-21-17-6-7-20-18(23-17)15-8-12(4-5-16(15)25)13-9-22-24(2)11-13;/h4-9,11,14,25H,3,10,19H2,1-2H3,(H,20,21,23);1H/t14-;/m1./s1
InChIKey	NBKRZGHHBBHLOQ-PFEQFJNWSA-N
SMILES	Cl.[n]1(ncc(c1)c2cc(c(cc2)O)c3nc(ccn3)NC[C@H](N)CC)C

Safety Data

Symbol(GHS)	GHS07
Signal word	Warning
Hazard statements	H302
Precautionary statements	P301+P312+P330
WGK Germany	WGK 3
Storage Class	11 - Combustible Solids
Hazard Classifications	Acute Tox. 4 Oral

Hazard Information

Uses

CRT0066101 is a potent and orally active PKD inhibitor with IC50 values of 1 nM, 2.5 nM and 2 nM for PKD1, PKD2, and PKD3, respectively[1]. CRT0066101 is also a potent PIM2 inhibitor with an IC50 of ~135.7?nM. CRT0066101 exhibits anti-inflammatory activity in mice LPS (HY-D1056)-induced lung injury models, and has anticancer effects[1][2][3].

in vivo

CRT0066101 (80 mg/kg/day; oral gavage; once daily; for 21 days) in Panc-1 orthotopic model potently blocks tumor growth in vivo^[1].
CRT0066101 (10 mg/kg, i.p., every two days for 3 times) exhibits a protective effect against LPS-induced pneumonia and alleviates lung damage in C57BL/6J mice^[3].

Animal Model:	CR-UK nu/nu mice injected with Panc-1 cells^[1]
Dosage:	80 mg/kg/day
Administration:	Oral gavage; once daily; for 21 days
Result:	Potently blocked tumor growth in vivo.

Animal Model:	LPS (HY-D1056)-induced lung injury in C57BL/6J mice^[3]
Dosage:	10 mg/kg
Administration:	i.p., once every two days for 3 times
Result:	Inhibited the expression of MyD88 and TLR4, inhibited the phosphorylation of NF-κB, ERK and JNK.

IC 50

PKD1: 1 nM (IC₅₀); PKD2: 2.5 nM (IC₅₀); PKD3: 2 nM (IC₅₀); PIM2: 135.7 nM (IC₅₀)

References

[1] Harikumar KB, et al. A novel small-molecule inhibitor of protein kinase D blocks pancreatic cancer growth in vitro and in vivo. Mol Cancer Ther. 2010 May;9(5):1136-46. DOI:10.1158/1535-7163.MCT-09-1145
[2] Xi Chen, et al. Identification and assessment of new PIM2 inhibitors for treating hematologic cancers: A combined approach of energy-based virtual screening and machine learning evaluation. Arch Pharm (Weinheim). 2024 Jan 23:e2300516. DOI:10.1002/ardp.202300516
[3] Cui B, et al., Small molecule inhibitor CRT0066101 inhibits cytokine storm syndrome in a mouse model of lung injury. Int Immunopharmacol. 2023 Jul;120:110240. DOI:10.1016/j.intimp.2023.110240

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