ID: ALA257199

Max Phase: Preclinical

Molecular Formula: C17H9ClN4OS

Molecular Weight: 352.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1c(N)nc(Sc2ccc(Cl)cc2)c(C#N)c1-c1ccco1

Standard InChI:  InChI=1S/C17H9ClN4OS/c18-10-3-5-11(6-4-10)24-17-13(9-20)15(14-2-1-7-23-14)12(8-19)16(21)22-17/h1-7H,(H2,21,22)

Standard InChI Key:  NFAAXHAXRUCXOV-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: 352.81

Molecular Weight (Monoisotopic): 352.0186

AlogP: 4.47

#Rotatable Bonds: 3

Polar Surface Area: 99.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -1.70

References

1. 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]

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]

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