Daclatasvir

Category	Hepatitis C Virus (HCV)
CAS	1009119-64-5
Description	Daclatasvir, inhibits the HCV protein NS5A, and thus can be used as a drug candidate for the treatment of hepatitis C (HCV).

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Product Information

Synonyms	Daclatasvir; BMS-790052; BMS 790052; BMS790052; EBP-883; EBP 883; EBP883; trade name Daklinza.
Molecular Weight	738.89
Molecular Formula	C40H50N8O6
Canonical SMILES	CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC
InChI	InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
InChIKey	FKRSSPOQAMALKA-CUPIEXAXSA-N
Boiling Point	1071.2±65.0 °C at 760 mmHg
Flash Point	601.7±34.3 °C
Purity	0.98
Density	1.3±0.1 g/cm3
Solubility	In Vitro: DMSO : ≥ 40 mg/mL(54.14 mM) In Vivo: 1.Add each solvent one by one:10% DMSO >> 40%PEG300 >> 5%Tween-80 >> 45% saline Solubility: ≥ 2.5 mg/mL (3.38 mM); Clear solution 2.Add each solvent one by one:10% DMSO >> 90% (20%SBE-β-CDin saline) Solubility: ≥ 2.5 mg/mL (3.38 mM); Clear solution 3.Add each solvent one by one:10% DMSO >> 90%corn oil Solubility: ≥ 2.5 mg/mL (3.38 mM); Clear solution
Appearance	white to off-white solid
Storage	Powder: -20°C: 3 years 4°C: 2 years In solvent: -80°C: 6 months -20°C: 1 month
Complexity	1190
Exact Mass	738.38533134
Index Of Refraction	1.595
In Vitro	Daclatasvir (BMS-790052) demonstrates potent inhibitory activity towards all genotypes tested, with EC50 values ranging from 9 pM to 146 pM. Daclatasvir inhibits HCV replicon genotype 1a, 1b, 2a, 3a, 4a and 5a with EC50 values of 50 pM, 9 pM, 71 pM, 146 pM, 12 pM and 33 pM, respectively. Daclatasvir is a potent inhibitor of the JFH-1 genotype 2a infectious virus that replicates in cell culture (EC50=28 pM). Daclatasvir (BMS-790052) binds tightly to NS5A33-202 and NS5A26-202 with Kds of 8 nM and 210 nM, respectively.
In Vivo	Daclatasvir (BMS-790052; 30 mg/kg; oral administration; daily; for 27 days) treatment reduces serum HCV RNA titers very rapidly by ~1.5 log10 at day 3.
PSA	174.64000
Target	EC50: 50 pM (HCV replicon genotype 1a), 9 pM (HCV replicon genotype 1b), 71 pM (HCV replicon genotype 2a), 146 pM (HCV replicon genotype 3a), 12 pM (HCV replicon genotype 4a) and 33 pM (HCV replicon genotype 5a) Kd: 8 nM (NS5A33-202) and 210 nM (NS5A26-202) IC50: 1.5 µM (OATP1B) and 3.27 µM (OATP1B3)
Vapor Pressure	0.0±0.3 mmHg at 25°C
XLogP3-AA	5.1