methyl N-[(1S)-1-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate dihydrochloride

ID: ALA4128747

PubChem CID: 126480214

Max Phase: Preclinical

Molecular Formula: C43H54Cl2F2N8O6Si

Molecular Weight: 843.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C.Cl.Cl

Standard InChI:  InChI=1S/C43H52F2N8O6Si.2ClH/c1-23(2)34(50-41(56)58-5)39(54)52-21-43(44,45)18-32(52)37-46-19-31(48-37)26-11-9-25(10-12-26)27-13-15-29-28(17-27)14-16-30-36(29)49-38(47-30)33-20-60(7,8)22-53(33)40(55)35(24(3)4)51-42(57)59-6;;/h9-17,19,23-24,32-35H,18,20-22H2,1-8H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57);2*1H/t32-,33-,34-,35-;;/m0../s1

Standard InChI Key:  IUEFJCXFZOOGJY-RYYFUXLTSA-N

Molfile:  

     RDKit          2D

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M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 843.02

Molecular Weight (Monoisotopic): 842.3747

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Nair AG, Zeng Q, Selyutin O, Rosenblum SB, Jiang Y, Yang DY, Keertikar K, Zhou G, Dwyer M, Kim SH, Shankar B, Yu W, Tong L, Chen L, Mazzola R, Caldwell J, Tang H, Agrawal S, Liu R, Kong R, Ingravallo P, Xia E, Zhai Y, Nomeir A, Asante-Appiah E, Kozlowski JA..  (2018)  MK-8325: A silyl proline-containing NS5A inhibitor with pan-genotype activity for treatment of HCV.,  28  (10): [PMID:29653894] [10.1016/j.bmcl.2018.03.049]

Source

Source(1):

• Scientific Literature