ID: ALA4087928

Max Phase: Preclinical

Molecular Formula: C42H54N8O10S

Molecular Weight: 863.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cccc(OS(=O)(=O)Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)(C)C)[nH]4)c3)c2)[nH]1)C(C)(C)C

Standard InChI:  InChI=1S/C42H54N8O10S/c1-41(2,3)33(47-39(53)57-7)37(51)49-19-11-17-31(49)35-43-23-29(45-35)25-13-9-15-27(21-25)59-61(55,56)60-28-16-10-14-26(22-28)30-24-44-36(46-30)32-18-12-20-50(32)38(52)34(42(4,5)6)48-40(54)58-8/h9-10,13-16,21-24,31-34H,11-12,17-20H2,1-8H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t31-,32-,33+,34+/m0/s1

Standard InChI Key:  MGBYSDOWNNQKKU-PSWJWLENSA-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: 863.01

Molecular Weight (Monoisotopic): 862.3684

AlogP: 6.04

#Rotatable Bonds: 12

Polar Surface Area: 227.24

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.08

CX Basic pKa: 6.04

CX LogP: 4.54

CX LogD: 4.53

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.13

Np Likeness Score: -0.29

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