ID: ALA4102607

Max Phase: Preclinical

Molecular Formula: C36H48N6O12S

Molecular Weight: 788.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(OS(=O)(=O)Oc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)C(C)C)cc2)cc1)C(C)C

Standard InChI:  InChI=1S/C36H48N6O12S/c1-21(2)29(39-35(47)51-5)33(45)41-19-7-9-27(41)31(43)37-23-11-15-25(16-12-23)53-55(49,50)54-26-17-13-24(14-18-26)38-32(44)28-10-8-20-42(28)34(46)30(22(3)4)40-36(48)52-6/h11-18,21-22,27-30H,7-10,19-20H2,1-6H3,(H,37,43)(H,38,44)(H,39,47)(H,40,48)/t27-,28-,29+,30+/m0/s1

Standard InChI Key:  ZCKIEVUBRQRHCP-VZNYXHRGSA-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: 788.88

Molecular Weight (Monoisotopic): 788.3051

AlogP: 3.01

#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: 12.66

CX Basic pKa:

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.22

Np Likeness Score: -0.52

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