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| CAS No.: | 136087-85-9 |
|---|---|
| Name: | Fidarestat |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C12H10FN3O4 |
| Molecular Weight: | 279.228 |
| Synonyms: | Spiro[4H-1-benzopyran-4,4'-imidazolidine]-2-carboxamide,6-fluoro-2,3-dihydro-2',5'-dioxo-, (2S-cis)-;Aldos;SK 860;SNK860;Spiro[4H-1-benzopyran-4,4'-imidazolidine]-2-carboxamide,6-fluoro-2,3-dihydro-2',5'-dioxo-, (2S,4S)-; |
| EINECS: | 200-258-5 |
| Density: | 1.616 g/cm3 |
| PSA: | 110.52000 |
| LogP: | 0.85470 |
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Specification
1. Introduction of Fidarestat
The Fidarestat, with CAS registry number 136087-85-9, has the systematic name of (2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide. And its IUPAC name is the same one. And its classification code is Drug / Therapeutic Agent.
2. Properties of Fidarestat
Physical properties of Fidarestat: (1)ACD/LogP: -0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.24; (4)ACD/LogD (pH 7.4): -0.25; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.63; (8)ACD/KOC (pH 7.4): 17.31; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 70.16 Å2; (13)Index of Refraction: 1.657; (14)Molar Refractivity: 63.55 cm3; (15)Molar Volume: 172.7 cm3; (16)Polarizability: 25.19×10-24cm3; (17)Surface Tension: 74.1 dyne/cm.
3. Structure Descriptors of Fidarestat
You could convert the following datas into the molecular structure:
(1)SMILES: Fc3ccc2O[C@H](C(=O)N)C[C@@]1(C(=O)NC(=O)N1)c2c3
(2)InChI: InChI=1/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1
(3)InChIKey: WAAPEIZFCHNLKK-UFBFGSQYBL
(4)Std. InChI: InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1
(5)Std. InChIKey: WAAPEIZFCHNLKK-UFBFGSQYSA-N
4. Toxicity of Fidarestat
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | oral | > 2gm/kg (2000mg/kg) | International Congress Series--Excerpta Medica. Vol. 913, Pg. 89, 1990. | |
| rat | LD50 | intravenous | 1gm/kg (1000mg/kg) | International Congress Series--Excerpta Medica. Vol. 913, Pg. 89, 1990. | |
| rat | LD50 | oral | > 2gm/kg (2000mg/kg) | International Congress Series--Excerpta Medica. Vol. 913, Pg. 89, 1990. |