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Camostat mesilate (59721-29-8)

Identification
Name:Camostat mesilate
Synonyms:Camostatum [INN-Latin];Foipan (TN);p-Guanidinobenzoic acid, ester with (p-hydroxyphenyl)acetic acid, ester with N,N-dimethylglycolamide;Benzeneacetic acid, 4-((4-((aminoiminomethyl)amino)benzoyl)oxy)-, 2-(dimethylamino)-2-oxoethyl ester, monomethanesulfonate;FOY 305;diaminomethylidene-[4-[4-(dimethylcarbamoylmethoxycarbonylmethyl)phenoxy]carbonylphenyl]azanium; methanesulfonate;Camostat mesylate;Camostat monomethanesulfonate;[4-(dimethylcarbamoylmethoxycarbonylmethyl)phenyl] 4-(diaminomethylideneamino)benzoate;Camostat [INN];Benzeneacetic acid,4-[[4-[(aminoiminomethyl)- amino]benzoyl]oxy]-,2-(dimethylamino)-2- oxoethyl ester,monomethanesulfonate;p-(p-Guanidinobenzoyloxy)phenyl acetic acid, N,N-dimethylcarbamoylmethyl ester;
CAS:59721-29-8
Molecular Formula: C20H22N4O5.CH4O3S
Molecular Weight: 494.52
InChI: InChI=1/C20H22N4O5.CH4O3S/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22;1-5(2,3)4/h3-10H,11-12H2,1-2H3,(H4,21,22,23);1H3,(H,2,3,4)
Molecular Structure: (C20H22N4O5.CH4O3S) Camostatum [INN-Latin];Foipan (TN);p-Guanidinobenzoic acid, ester with (p-hydroxyphenyl)acetic acid,...
Properties
Melting Point: 150-1550C
Flash Point: 634.6 ºC at 760 mmHg
Boiling Point: 634.6 ºC at 760 mmHg
Appearance:crystalline solid
Specification:

The Camostat mesilate, with its CAS registry number 59721-29-8, has the IUPAC name of [4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate; methanesulfonic acid. For being a kind of crystalline solid, its product categories are including All Inhibitors; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals. As to its usage, it is used as the protease inhibitor.
 
The physical properties of this chemical are as below: (1)ACD/LogP: 1.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.7; (4)ACD/LogD (pH 7.4): -0.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.23; (8)ACD/KOC (pH 7.4): 3.57; (9)#H bond acceptors: 9; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 82.4; (13)Flash Point: 337.6 °C; (14)Enthalpy of Vaporization: 93.79 kJ/mol; (15)Boiling Point: 634.6 °C at 760 mmHg; (16)Vapour Pressure: 5.22E-16 mmHg at 25°C; (17)Exact Mass: 494.147135; (18)MonoIsotopic Mass: 494.147135; (19)Topological Polar Surface Area: 200; (20)Heavy Atom Count: 34; (21)Complexity: 695.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CN(C)C(=O)COC(=O)CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N.CS(=O)(=O)O
(2)InChI: InChI=1S/C20H22N4O5.CH4O3S/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22;1-5(2,3)4/h3-10H,11-12H2,1-2H3,(H4,21,22,23);1H3,(H,2,3,4)
(3)InChIKey: FSEKIHNIDBATFG-UHFFFAOYSA-N

 Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 200mg/kg (200mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 16, Pg. 590, 1985.
mouse LD50 oral 3gm/kg (3000mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 27, Pg. 719, 1985.
mouse LD50 subcutaneous 1400mg/kg (1400mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 16, Pg. 590, 1985.
rat LD50 intravenous 152mg/kg (152mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 16, Pg. 590, 1985.
rat LD50 oral 3gm/kg (3000mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 27, Pg. 719, 1985.
rat LD50 subcutaneous 1320mg/kg (1320mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 16, Pg. 590, 1985.

Biological Activity: Orally active protease inhibitor. Known to inhibit trypsin and various inflammatory proteases including plasmin, kallikrein and thrombin. Suppresses pancreatitis-induced pain in rats following oral administration.
Flash Point: 634.6 ºC at 760 mmHg
Storage Temperature: Desiccate at RT
Usage:Orally active, non-peptide proteolitic enzyme inhibitor with anti-trypsin and anti-plasmin activities, related structurally to gabexate. Protease inhibitor
Safety Data
 

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