Naquotinib MesylateProduct ingredient for Naquotinib

Name

Naquotinib Mesylate

Drug Entry

Naquotinib

Naquotinib has been used in trials studying the treatment of Solid Tumors, Non-small Cell Lung Cancer, Non-Small-Cell Lung Cancer (NSCLC), Epidermal Growth Factor Receptor Mutations, and Epidermal Growth Factor Receptor (EGFR) Mutations, among others.

See full entry for Naquotinib

Accession Number

DBSALT002126

Structure

Similar Structures

Synonyms

Not Available

UNII

12T09LV21O

CAS Number

1448237-05-5

Weight

Average: 658.82
Monoisotopic: 658.326102407

Chemical Formula

C₃₁H₄₆N₈O₆S

InChI Key

ALDUQYYVQWGTMR-GJFSDDNBSA-N

InChI

InChI=1S/C30H42N8O3.CH4O3S/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37;1-5(2,3)4/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34);1H3,(H,2,3,4)/t24-;/m1./s1

IUPAC Name

6-ethyl-3-({4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)-5-{[(3R)-1-(prop-2-enoyl)pyrrolidin-3-yl]oxy}pyrazine-2-carboxamide; methanesulfonic acid

SMILES

CS(O)(=O)=O.CCC1=C(O[C@@H]2CCN(C2)C(=O)C=C)N=C(NC2=CC=C(C=C2)N2CCC(CC2)N2CCN(C)CC2)C(=N1)C(N)=O

External Links

ChemSpider: 44210448
ChEMBL: CHEMBL3707350

Predicted Properties

Property	Value	Source
Water Solubility	0.0688 mg/mL	ALOGPS
logP	3.18	ALOGPS
logP	3.31	Chemaxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.69	Chemaxon
pKa (Strongest Basic)	8.57	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	120.16 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	160.68 m³·mol^-1	Chemaxon
Polarizability	62.92 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Naquotinib MesylateProduct ingredient for Naquotinib

Structure for Naquotinib Mesylate (DBSALT002126)