ID: ALA4278837

Max Phase: Preclinical

Molecular Formula: C28H29N3O3S

Molecular Weight: 487.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H](CC(C)C)NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)c1C#N

Standard InChI:  InChI=1S/C28H29N3O3S/c1-18(2)14-25(28(33)34-4)30-26(32)17-35-27-23(16-29)22(20-12-10-19(3)11-13-20)15-24(31-27)21-8-6-5-7-9-21/h5-13,15,18,25H,14,17H2,1-4H3,(H,30,32)/t25-/m0/s1

Standard InChI Key:  NSTVRWORXWYKFL-VWLOTQADSA-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: 487.63

Molecular Weight (Monoisotopic): 487.1930

AlogP: 5.39

#Rotatable Bonds: 9

Polar Surface Area: 92.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.10

CX Basic pKa:

CX LogP: 6.06

CX LogD: 6.06

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -1.23

References

1. D'Agostino I, Giacchello I, Nannetti G, Fallacara AL, Deodato D, Musumeci F, Grossi G, Palù G, Cau Y, Trist IM, Loregian A, Schenone S, Botta M..  (2018)  Synthesis and biological evaluation of a library of hybrid derivatives as inhibitors of influenza virus PA-PB1 interaction.,  157  [PMID:30142611] [10.1016/j.ejmech.2018.08.032]

Source

Source(1):

• Scientific Literature