ID: ALA3401399

Max Phase: Preclinical

Molecular Formula: C17H13FN2O3S

Molecular Weight: 344.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCc1ccc2cc(C(=O)NO)sc2c1F)c1ccccc1

Standard InChI:  InChI=1S/C17H13FN2O3S/c18-14-12(9-19-16(21)10-4-2-1-3-5-10)7-6-11-8-13(17(22)20-23)24-15(11)14/h1-8,23H,9H2,(H,19,21)(H,20,22)

Standard InChI Key:  LIBQGVNHBUEOLL-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: 344.37

Molecular Weight (Monoisotopic): 344.0631

AlogP: 3.09

#Rotatable Bonds: 4

Polar Surface Area: 78.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.46

CX Basic pKa:

CX LogP: 2.77

CX LogD: 2.73

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.50

Np Likeness Score: -1.30

References

1. Marastoni E, Bartoli S, Berettoni M, Cipollone A, Ettorre A, Fincham CI, Mauro S, Paris M, Porcelloni M, Bigioni M, Binaschi M, Nardelli F, Parlani M, Maggi CA, Paoli P, Rossi P, Fattori D..  (2015)  Benzofused hydroxamic acids: useful fragments for the preparation of histone deacetylase inhibitors. Part 2: 7-fluorobenzothiophenes and benzofurans.,  25  (7): [PMID:25746815] [10.1016/j.bmcl.2015.02.007]

Source

Source(1):

• Scientific Literature