ID: ALA3401398

Max Phase: Preclinical

Molecular Formula: C15H12FN3O3S

Molecular Weight: 333.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCc1ccc2cc(C(=O)NO)sc2c1F)c1ccc[nH]1

Standard InChI:  InChI=1S/C15H12FN3O3S/c16-12-9(7-18-14(20)10-2-1-5-17-10)4-3-8-6-11(15(21)19-22)23-13(8)12/h1-6,17,22H,7H2,(H,18,20)(H,19,21)

Standard InChI Key:  OINZGHKFVKGQAY-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: 333.34

Molecular Weight (Monoisotopic): 333.0583

AlogP: 2.42

#Rotatable Bonds: 4

Polar Surface Area: 94.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.46

CX Basic pKa:

CX LogP: 1.77

CX LogD: 1.73

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.44

Np Likeness Score: -1.31

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