ID: ALA5280530

Max Phase: Preclinical

Molecular Formula: C16H15N5OS

Molecular Weight: 325.40

Representations

Canonical SMILES:  Cc1ccc(-n2c(SCC(N)=O)nnc2-c2ccncc2)cc1

Standard InChI:  InChI=1S/C16H15N5OS/c1-11-2-4-13(5-3-11)21-15(12-6-8-18-9-7-12)19-20-16(21)23-10-14(17)22/h2-9H,10H2,1H3,(H2,17,22)

Standard InChI Key:  QNUBPKVFJGOVQK-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: 325.40

Molecular Weight (Monoisotopic): 325.0997

AlogP: 2.22

#Rotatable Bonds: 5

Polar Surface Area: 86.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.70

CX LogP: 1.77

CX LogD: 1.77

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -2.43

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