Theliatinib free base
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MedKoo CAT#: 206503

CAS#: 1353644-70-8 (free base)

Description: Theliatinib, also known as xiliertinib and HMPL-309, is a novel small molecule, epidermal growth factor receptor tyrosine kinase inhibitor with potential antineoplastic and anti-angiogenesis activities. In vitro studies suggest that Theliatinib is a potent EGFR kinase inhibitor with good kinase selectivity and in vivo data demonstrated broad spectrum anti-tumor activity via oral dosing in multiple xerographs such as A-431, Bcap-37 and Fadu.


Chemical Structure

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Theliatinib free base
CAS# 1353644-70-8 (free base)

Theoretical Analysis

MedKoo Cat#: 206503
Name: Theliatinib free base
CAS#: 1353644-70-8 (free base)
Chemical Formula: C25H26N6O2
Exact Mass: 442.21
Molecular Weight: 442.520
Elemental Analysis: C, 67.86; H, 5.92; N, 18.99; O, 7.23

Price and Availability

Size Price Availability Quantity
5mg USD 90 Ready to ship
10mg USD 150 Ready to ship
25mg USD 250 Ready to ship
50mg USD 450 Ready to ship
100mg USD 750 Ready to ship
200mg USD 1350 Ready to ship
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Related CAS #: 2413487-72-4 (tartrate)   1353644-70-8 (free base)    

Synonym: HMPL-309; HMPL 309; HMPL309; Theliatinib; xiliertinibum; xiliertinib.

IUPAC/Chemical Name: (3aR,6aR)-N-(4-((3-ethynylphenyl)amino)-7-methoxyquinazolin-6-yl)-1-methylhexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxamide

InChi Key: FSXCKIBROURMFT-VGSWGCGISA-N

InChi Code: InChI=1S/C25H26N6O2/c1-4-16-6-5-7-18(10-16)28-24-19-11-21(23(33-3)12-20(19)26-15-27-24)29-25(32)31-13-17-8-9-30(2)22(17)14-31/h1,5-7,10-12,15,17,22H,8-9,13-14H2,2-3H3,(H,29,32)(H,26,27,28)/t17-,22+/m1/s1

SMILES Code: O=C(N1C[C@]2([H])N(C)CC[C@]2([H])C1)NC3=CC4=C(NC5=CC=CC(C#C)=C5)N=CN=C4C=C3OC

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO, not in water

Shelf Life: >2 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

More Info:

Biological target: Theliatinib is an EGFR inhibitor with a Ki of 0.05 nM and an IC50 of 3 nM. Theliatinib has an IC50 of 22 nM for the EGFR T790M/L858R mutant. Theliatinib shows >50-fold selectivity for EGFR than other kinases.
In vitro activity: To be determined
In vivo activity: Theliatinib could potentially benefit esophageal cancer (EC) patients with high EGFR protein expression without mutations or abnormal activities of associated factors, such as PI3KCA or FGFR1. Theliatinib exhibited strong antitumor activity in patient-derived EC xenograft (PDECX) models with high EGFR expression, including substantial tumor regression in two PDECX models with both EGFR gene amplification and protein overexpression. Reference: Oncotarget. 2017 Apr 19;8(31):50832-50844. https://pubmed.ncbi.nlm.nih.gov/28881608/

Solubility Data

Solvent Max Conc. mg/mL Max Conc. mM
Solubility
DMSO 47.0 106.21

Preparing Stock Solutions

The following data is based on the product molecular weight 442.52 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Formulation protocol: 1. Ren Y, Zheng J, Fan S, Wang L, Cheng M, Shi D, Zhang W, Tang R, Yu Y, Jiao L, Ni J, Yang H, Cai H, Yin F, Chen Y, Zhou F, Zhang W, Qing W, Su W. Anti-tumor efficacy of theliatinib in esophageal cancer patient-derived xenografts models with epidermal growth factor receptor (EGFR) overexpression and gene amplification. Oncotarget. 2017 Apr 19;8(31):50832-50844. doi: 10.18632/oncotarget.17243. PMID: 28881608; PMCID: PMC5584209.
In vitro protocol: To be determined
In vivo protocol: 1. Ren Y, Zheng J, Fan S, Wang L, Cheng M, Shi D, Zhang W, Tang R, Yu Y, Jiao L, Ni J, Yang H, Cai H, Yin F, Chen Y, Zhou F, Zhang W, Qing W, Su W. Anti-tumor efficacy of theliatinib in esophageal cancer patient-derived xenografts models with epidermal growth factor receptor (EGFR) overexpression and gene amplification. Oncotarget. 2017 Apr 19;8(31):50832-50844. doi: 10.18632/oncotarget.17243. PMID: 28881608; PMCID: PMC5584209.

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Ren Y, Zheng J, Fan S, Wang L, Cheng M, Shi D, Zhang W, Tang R, Yu Y, Jiao L, Ni J, Yang H, Cai H, Yin F, Chen Y, Zhou F, Zhang W, Qing W, Su W. Anti-tumor efficacy of theliatinib in esophageal cancer patient-derived xenografts models with epidermal growth factor receptor (EGFR) overexpression and gene amplification. Oncotarget. 2017 Apr 19;8(31):50832-50844. doi: 10.18632/oncotarget.17243. PMID: 28881608; PMCID: PMC5584209.