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| CAS No.: | 74258-86-9 |
|---|---|
| Name: | Alacepril |
| Molecular Structure: | |
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|
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| Formula: | C20H26N2O5S |
| Molecular Weight: | 406.503 |
| Synonyms: | L-Phenylalanine,N-[1-[3-(acetylthio)-2-methyl-1-oxopropyl]-L-prolyl]-, (S)-;Cetapril;DU 1219;L-Phenylalanine,1-[(2S)-3-(acetylthio)-2-methyl-1-oxopropyl]-L-prolyl-; |
| Density: | 1.281 g/cm3 |
| Melting Point: | 155-156° |
| Boiling Point: | 679.1 °C at 760 mmHg |
| Flash Point: | 364.5 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | R22 |
| PSA: | 129.08000 |
| LogP: | 2.03410 |
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Specification
1. Introduction of Alacepril
Alacepril is one kind of powder. It belongs to the product category of Active Pharmaceutical Ingredients. What's more, its IUPAC name is 2-[[1-(3-Acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid and systematic name is called 1-[(2S)-3-(Acetylsulfanyl)-2-methylpropanoyl]-L-prolyl-L-phenylalanine. This chemical's classification codes are Angiotensin-converting Enzyme Inhibitors; Drug / Therapeutic Agent; Enzyme Inhibitors; Hypertensive; Protease Inhibitors and Reproductive Effect.
2. Properties of Alacepril
Physical properties about Alacepril are:
(1) ACD/LogP: 1.99; 92) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -0.26; (4) ACD/LogD (pH 7.4): -1.62; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 1.63; (8) ACD/KOC (pH 7.4): 1; (9) #H bond acceptors: 7; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 9; (12) Polar Surface Area: 109.29 Å2; (13) Index of Refraction: 1.581; (14) Molar Refractivity: 105.81 cm3; (15) Molar Volume: 317.3 cm3; (16) Surface Tension: 57.4 dyne/cm; (17) Density: 1.281 g/cm3; (18) Flash Point: 364.5 °C; (19) Enthalpy of Vaporization: 104.69 kJ/mol; (20) Boiling Point: 679.1 °C at 760 mmHg; (21) Vapour Pressure: 2.26E-19 mmHg at 25 °C.
3. Structure Descriptors of Alacepril
(1) SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)[C@H]2N(C(=O)[C@H](C)CSC(=O)C)CCC2
(2) InChI: InChI=1/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/t13-,16+,17+/m1/s1
(3) InChIKey: FHHHOYXPRDYHEZ-COXVUDFIBE
4. The toxicity data of Alacepril
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | oral | > 1600mg/kg (1600mg/kg) | Drugs in Japan Vol. -, Pg. 64, 1990. | |
| mouse | LD50 | intraperitoneal | 2921mg/kg (2921mg/kg) | LUNGS, THORAX, OR RESPIRATION: CYANOSIS GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 13, Pg. 7033, 1985. |
| mouse | LD50 | intravenous | > 1gm/kg (1000mg/kg) | European Patent Application. Vol. #7477, | |
| mouse | LD50 | oral | > 5gm/kg (5000mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 13, Pg. 7033, 1985. |
| mouse | LD50 | subcutaneous | > 3gm/kg (3000mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 13, Pg. 7033, 1985. |
| rat | LD50 | intraperitoneal | 1872mg/kg (1872mg/kg) | LUNGS, THORAX, OR RESPIRATION: CYANOSIS GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 13, Pg. 7033, 1985. |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | BEHAVIORAL: FOOD INTAKE (ANIMAL) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 13, Pg. 7033, 1985. |
| rat | LD50 | subcutaneous | > 3gm/kg (3000mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 13, Pg. 7033, 1985. |
| women | TDLo | oral | 120mg/kg/17W- (120mg/kg) | BLOOD: "CHANGES IN SERUM COMPOSITION (E.G., TP, BILIRUBIN, CHOLESTEROL)" SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | Internal Medicine. Vol. 38, Pg. 164, 1999. |
5. Uses of Alacepril
Alacepril is an ACE inhibitor. Alacepril can be used in the medicine which can treat hypertension; myocardial ischemia or cardiac failure.Amyl acetate can be used to manufacture Alacepril.
6. Production of Alacepril
0g compound (I) was dissolved in dichloromethane containing N-methyl morpholine was added 0.57g of compound (II), for 1h, the obtained compound (III). 2.5g of compound (III) in trifluoroacetic acid - anisole reaction 1h. Then you can get the Alacepril.
