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Ubenimex

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Ubenimex

EINECS 261-529-2
CAS No. 58970-76-6 Density 1.197 g/cm3
Solubility Melting Point 245 °C (dec.)(lit.)
Formula C16H24N2O4 Boiling Point 604.7 °C at 760 mmHg
Molecular Weight 308.42 Flash Point 319.5 °C
Transport Information Appearance white powder
Safety 22-24/25 Risk Codes
Molecular Structure Molecular Structure of 58970-76-6 (L-Leucine,N-[(2S,3R)-3-amino-2-hydroxy-1-oxo-4-phenylbutyl]-) Hazard Symbols
Synonyms

L-Leucine,N-(3-amino-2-hydroxy-1-oxo-4-phenylbutyl)-, [S-(R*,S*)]-;(-)-Bestatin;Bestatin;NK 421;NSC 265489;Ubenimex;

 

Ubenimex Specification

The Bestatin is an organic compound with the formula C16H24N2O4. The IUPAC name of this chemical is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid. With the CAS registry number 58970-76-6, it is also named as 2-(3-Amino-2-hydroxy-4-phenyl-butyrylamino)-4-methyl-pentanoic acid. The product's categories are Active Pharmaceutical Ingredients; Ubenimex. Besides, it is a white powder, which should be stored at temperature of 2 - 8 °C. It is a competitive protease inhibitor and is being studied for use in the treatment of acute myelocytic leukemia. When you are using it, do not breathe dust and avoid contact with skin and eyes.

Physical properties about Bestatin are: (1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.15; (4)ACD/LogD (pH 7.4): -0.06; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.08; (8)ACD/KOC (pH 7.4): 1.28; (9)#H bond acceptors: 6; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 59.08 Å2; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 82.95 cm3; (15)Molar Volume: 257.5 cm3; (16)Polarizability: 32.88×10-24cm3; (17)Surface Tension: 52.1 dyne/cm; (18)Density: 1.197 g/cm3; (19)Flash Point: 319.5 °C; (20)Enthalpy of Vaporization: 94.54 kJ/mol; (21)Boiling Point: 604.7 °C at 760 mmHg; (22)Vapour Pressure: 1.8E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(NC(=O)C(O)C(N)Cc1ccccc1)CC(C)C
(2)InChI: InChI=1/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)
(3)InChIKey: VGGGPCQERPFHOB-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)
(5)Std. InChIKey: VGGGPCQERPFHOB-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD oral > 1200mg/kg (1200mg/kg)   Japanese Journal of Antibiotics. Vol. 36, Pg. 2971, 1983.
mouse LD oral > 4gm/kg (4000mg/kg)   Japanese Journal of Antibiotics. Vol. 36, Pg. 2971, 1983.
mouse LD50 intraperitoneal 190mg/kg (190mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Japanese Journal of Antibiotics. Vol. 36, Pg. 2971, 1983.
mouse LD50 subcutaneous 1300mg/kg (1300mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Japanese Journal of Antibiotics. Vol. 36, Pg. 2971, 1983.
rat LD oral > 2gm/kg (2000mg/kg)   Japanese Journal of Antibiotics. Vol. 36, Pg. 2971, 1983.
rat LD50 intraperitoneal 780mg/kg (780mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Japanese Journal of Antibiotics. Vol. 36, Pg. 2971, 1983.
rat LD50 subcutaneous 1900mg/kg (1900mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Japanese Journal of Antibiotics. Vol. 36, Pg. 2971, 1983.

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