ID: ALA382912

Max Phase: Preclinical

Molecular Formula: C23H16N4O4S

Molecular Weight: 444.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1ccc(-c2c(C#N)c(N)nc(Sc3cccc(C(=O)OC)c3)c2C#N)cc1

Standard InChI:  InChI=1S/C23H16N4O4S/c1-30-22(28)14-8-6-13(7-9-14)19-17(11-24)20(26)27-21(18(19)12-25)32-16-5-3-4-15(10-16)23(29)31-2/h3-10H,1-2H3,(H2,26,27)

Standard InChI Key:  SWTQRNIUHBWCPS-UHFFFAOYSA-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: 444.47

Molecular Weight (Monoisotopic): 444.0892

AlogP: 3.80

#Rotatable Bonds: 5

Polar Surface Area: 139.09

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -0.95

References

1. Reddy TR, Mutter R, Heal W, Guo K, Gillet VJ, Pratt S, Chen B..  (2006)  Library design, synthesis, and screening: pyridine dicarbonitriles as potential prion disease therapeutics.,  49  (2): [PMID:16420046] [10.1021/jm050610f]

2. Guo K, Mutter R, Heal W, Reddy TR, Cope H, Pratt S, Thompson MJ, Chen B..  (2008)  Synthesis and evaluation of a focused library of pyridine dicarbonitriles against prion disease.,  43  (1): [PMID:17475368] [10.1016/j.ejmech.2007.02.018]

Source

Source(1):

• Scientific Literature