ID: ALA203198

Max Phase: Preclinical

Molecular Formula: C19H11ClN4S

Molecular Weight: 362.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1c(N)nc(Sc2ccc(Cl)cc2)c(C#N)c1-c1ccccc1

Standard InChI:  InChI=1S/C19H11ClN4S/c20-13-6-8-14(9-7-13)25-19-16(11-22)17(12-4-2-1-3-5-12)15(10-21)18(23)24-19/h1-9H,(H2,23,24)

Standard InChI Key:  KUXOBBNEYDQQAR-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: 362.85

Molecular Weight (Monoisotopic): 362.0393

AlogP: 4.88

#Rotatable Bonds: 3

Polar Surface Area: 86.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.27

CX LogD: 5.27

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -1.40

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. Bench BJ, Suarez VH, Watanabe CM..  (2008)  An efficient one-pot synthesis of tethered cyclohexadiene enaminonitriles from methyl-ketones: an effective route to quinazolines.,  18  (10): [PMID:17967539] [10.1016/j.bmcl.2007.10.048]

3. Gavrin LK, Denny RA, Saiah E..  (2012)  Small molecules that target protein misfolding.,  55  (24): [PMID:23075044] [10.1021/jm301182j]

Source

Source(1):

• Scientific Literature