ID: ALA5289272

Max Phase: Preclinical

Molecular Formula: C14H9ClN2O2S2

Molecular Weight: 336.83

Representations

Canonical SMILES:  N=C1NC(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)S1

Standard InChI:  InChI=1S/C14H9ClN2O2S2/c15-8-1-4-10(5-2-8)20-12-6-3-9(19-12)7-11-13(18)17-14(16)21-11/h1-7H,(H2,16,17,18)/b11-7-

Standard InChI Key:  BGAVGVCAPLAZOU-XFFZJAGNSA-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: 336.83

Molecular Weight (Monoisotopic): 335.9794

AlogP: 4.22

#Rotatable Bonds: 3

Polar Surface Area: 66.09

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.85

CX Basic pKa: 1.47

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.82

Np Likeness Score: -1.80

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