ID: ALA4098076

Max Phase: Preclinical

Molecular Formula: C44H48N6O12S

Molecular Weight: 884.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C)c(OS(=O)(=O)Oc2cc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)ccc2C)c1)c1ccccc1

Standard InChI:  InChI=1S/C44H48N6O12S/c1-27-19-21-31(45-39(51)33-17-11-23-49(33)41(53)37(47-43(55)59-3)29-13-7-5-8-14-29)25-35(27)61-63(57,58)62-36-26-32(22-20-28(36)2)46-40(52)34-18-12-24-50(34)42(54)38(48-44(56)60-4)30-15-9-6-10-16-30/h5-10,13-16,19-22,25-26,33-34,37-38H,11-12,17-18,23-24H2,1-4H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/t33-,34-,37+,38+/m0/s1

Standard InChI Key:  XMXFDCFBOIQFHD-QXOULVPSSA-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: 884.97

Molecular Weight (Monoisotopic): 884.3051

AlogP: 5.06

#Rotatable Bonds: 14

Polar Surface Area: 228.08

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.40

CX Basic pKa:

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.13

Np Likeness Score: -0.63

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