ID: ALA5269922

Max Phase: Preclinical

Molecular Formula: C17H16N4O3S

Molecular Weight: 356.41

Representations

Canonical SMILES:  CCOc1ccc(-n2c(SCC(=O)O)nnc2-c2cccnc2)cc1

Standard InChI:  InChI=1S/C17H16N4O3S/c1-2-24-14-7-5-13(6-8-14)21-16(12-4-3-9-18-10-12)19-20-17(21)25-11-15(22)23/h3-10H,2,11H2,1H3,(H,22,23)

Standard InChI Key:  DOJXGBJCTPGNPQ-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: 356.41

Molecular Weight (Monoisotopic): 356.0943

AlogP: 2.90

#Rotatable Bonds: 7

Polar Surface Area: 90.13

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.36

CX Basic pKa: 4.06

CX LogP: 1.47

CX LogD: -1.10

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -2.21

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