ID: ALA4064723

Max Phase: Preclinical

Molecular Formula: C42H44N6O12S

Molecular Weight: 856.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(OS(=O)(=O)Oc2cccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)c2)c1)c1ccccc1

Standard InChI:  InChI=1S/C42H44N6O12S/c1-57-41(53)45-35(27-13-5-3-6-14-27)39(51)47-23-11-21-33(47)37(49)43-29-17-9-19-31(25-29)59-61(55,56)60-32-20-10-18-30(26-32)44-38(50)34-22-12-24-48(34)40(52)36(46-42(54)58-2)28-15-7-4-8-16-28/h3-10,13-20,25-26,33-36H,11-12,21-24H2,1-2H3,(H,43,49)(H,44,50)(H,45,53)(H,46,54)/t33-,34-,35+,36+/m0/s1

Standard InChI Key:  ZYYPOUARVNOQAN-CLLHQPRTSA-N

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

Properties

Molecular Weight: 856.91

Molecular Weight (Monoisotopic): 856.2738

AlogP: 4.44

#Rotatable Bonds: 14

Polar Surface Area: 228.08

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.27

CX Basic pKa:

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.14

Np Likeness Score: -0.64

References

1. You Y, Kim HS, Bae IH, Lee SG, Jee MH, Keum G, Jang SK, Kim BM..  (2017)  New potent biaryl sulfate-based hepatitis C virus inhibitors.,  125  [PMID:27657807] [10.1016/j.ejmech.2016.09.031]

Source

Source(1):

• Scientific Literature