ID: ALA4059621

Max Phase: Preclinical

Molecular Formula: C40H50N8O10S

Molecular Weight: 834.95

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)[nH]4)c3)c2)[nH]1)C(C)C

Standard InChI:  InChI=1S/C40H50N8O10S/c1-23(2)33(45-39(51)55-5)37(49)47-17-9-15-31(47)35-41-21-29(43-35)25-11-7-13-27(19-25)57-59(53,54)58-28-14-8-12-26(20-28)30-22-42-36(44-30)32-16-10-18-48(32)38(50)34(24(3)4)46-40(52)56-6/h7-8,11-14,19-24,31-34H,9-10,15-18H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1

Standard InChI Key:  CAHADSJGLKAWJR-CUPIEXAXSA-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: 834.95

Molecular Weight (Monoisotopic): 834.3371

AlogP: 5.26

#Rotatable Bonds: 14

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: 3.79

CX LogD: 3.77

Aromatic Rings: 4

Heavy Atoms: 59

QED Weighted: 0.13

Np Likeness Score: -0.42

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