ID: ALA4091492

Max Phase: Preclinical

Molecular Formula: C46H46N8O10S

Molecular Weight: 902.99

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)c5ccccc5)[nH]4)c3)c2)[nH]1)c1ccccc1

Standard InChI:  InChI=1S/C46H46N8O10S/c1-61-45(57)51-39(29-13-5-3-6-14-29)43(55)53-23-11-21-37(53)41-47-27-35(49-41)31-17-9-19-33(25-31)63-65(59,60)64-34-20-10-18-32(26-34)36-28-48-42(50-36)38-22-12-24-54(38)44(56)40(52-46(58)62-2)30-15-7-4-8-16-30/h3-10,13-20,25-28,37-40H,11-12,21-24H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t37-,38-,39+,40+/m0/s1

Standard InChI Key:  AZYRIAMGUTVSAN-JPYDVTDNSA-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: 902.99

Molecular Weight (Monoisotopic): 902.3058

AlogP: 6.69

#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: 11.07

CX Basic pKa: 6.04

CX LogP: 4.75

CX LogD: 4.73

Aromatic Rings: 6

Heavy Atoms: 65

QED Weighted: 0.09

Np Likeness Score: -0.47

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