Dimethyl ((2S,2'S,3R,3'R)-((2S,2'S)-(((((2S,5S)-1-(4-(Triethylsilyl)phenyl)pyrrolidine-2,5-diyl)bis(4,1-phenylene))bis(azanediyl))bis(carbonyl))bis(pyrrolidine-2,1-diyl))bis(3-methoxy-1-oxobutane-1,2-diyl))dicarbamate

ID: ALA4474114

PubChem CID: 145316538

Max Phase: Preclinical

Molecular Formula: C52H73N7O10Si

Molecular Weight: 984.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[Si](CC)(CC)c1ccc(N2[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)cc3)CC[C@H]2c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)cc2)cc1

Standard InChI:  InChI=1S/C52H73N7O10Si/c1-10-70(11-2,12-3)40-27-25-39(26-28-40)59-41(35-17-21-37(22-18-35)53-47(60)43-15-13-31-57(43)49(62)45(33(4)66-6)55-51(64)68-8)29-30-42(59)36-19-23-38(24-20-36)54-48(61)44-16-14-32-58(44)50(63)46(34(5)67-7)56-52(65)69-9/h17-28,33-34,41-46H,10-16,29-32H2,1-9H3,(H,53,60)(H,54,61)(H,55,64)(H,56,65)/t33-,34-,41+,42+,43+,44+,45+,46+/m1/s1

Standard InChI Key:  HJPVZFNYRSIPNI-SWZDINQHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474114

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 984.28

Molecular Weight (Monoisotopic): 983.5188

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. Liu B, Gai K, Qin H, Wang J, Liu X, Cao Y, Lu Q, Lu D, Chen D, Shen H, Song W, Mei J, Wang X, Xu H, Zhang Y..  (2020)  Discovery of a Silicon-Containing Pan-Genotype Hepatitis C Virus NS5A Inhibitor.,  63  (10): [PMID:32293179] [10.1021/acs.jmedchem.0c00082]

Source

Source(1):

• Scientific Literature