ID: ALA5267377

Max Phase: Preclinical

Molecular Formula: C15H9Cl2N3O2S

Molecular Weight: 366.23

Representations

Canonical SMILES:  O=C1CC(c2c(Cl)cccc2Cl)c2c(n3ccsc3nc2=O)N1

Standard InChI:  InChI=1S/C15H9Cl2N3O2S/c16-8-2-1-3-9(17)11(8)7-6-10(21)18-13-12(7)14(22)19-15-20(13)4-5-23-15/h1-5,7H,6H2,(H,18,21)

Standard InChI Key:  NFKNXTZJYAWEKG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 366.23

Molecular Weight (Monoisotopic): 364.9793

AlogP: 3.54

#Rotatable Bonds: 1

Polar Surface Area: 63.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.33

CX Basic pKa:

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -1.62

References

1. Soukarieh F, Nowicki MW, Bastide A, Pöyry T, Jones C, Dudek K, Patwardhan G, Meullenet F, Oldham NJ, Walkinshaw MD, Willis AE, Fischer PM..  (2016)  Design of nucleotide-mimetic and non-nucleotide inhibitors of the translation initiation factor eIF4E: Synthesis, structural and functional characterisation.,  124  [PMID:27592390] [10.1016/j.ejmech.2016.08.047]

Source

Source(1):

• Scientific Literature