ID: ALA4103104

Max Phase: Preclinical

Molecular Formula: C24H20F3N3O3S

Molecular Weight: 487.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](N1CN([C@H]2c3ccccc3CSc3ccccc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F

Standard InChI:  InChI=1S/C24H20F3N3O3S/c1-14(24(25,26)27)28-13-30(29-11-10-18(31)22(32)21(29)23(28)33)20-16-7-3-2-6-15(16)12-34-19-9-5-4-8-17(19)20/h2-11,14,20,32H,12-13H2,1H3/t14-,20+/m1/s1

Standard InChI Key:  XEOTUHPFOHTFEX-VLIAUNLRSA-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: 487.50

Molecular Weight (Monoisotopic): 487.1177

AlogP: 4.25

#Rotatable Bonds: 2

Polar Surface Area: 65.78

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.43

CX Basic pKa:

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.59

Np Likeness Score: -0.43

References

1. Ju H, Zhang J, Huang B, Kang D, Huang B, Liu X, Zhan P..  (2017)  Inhibitors of Influenza Virus Polymerase Acidic (PA) Endonuclease: Contemporary Developments and Perspectives.,  60  (9): [PMID:28118010] [10.1021/acs.jmedchem.6b01227]

2. Taoda Y,Miyagawa M,Akiyama T,Tomita K,Hasegawa Y,Yoshida R,Noshi T,Shishido T,Kawai M.  (2020)  Dihydrodibenzothiepine: Promising hydrophobic pharmacophore in the influenza cap-dependent endonuclease inhibitor.,  30  (22): [PMID:32927030] [10.1016/j.bmcl.2020.127547]

Source

Source(1):

• Scientific Literature