ID: ALA2382428

Max Phase: Preclinical

Molecular Formula: C17H13FN2O2S

Molecular Weight: 328.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCc1ccccc1F)Nc1nc2ccccc2c(=O)s1

Standard InChI:  InChI=1S/C17H13FN2O2S/c18-13-7-3-1-5-11(13)9-10-15(21)20-17-19-14-8-4-2-6-12(14)16(22)23-17/h1-8H,9-10H2,(H,19,20,21)

Standard InChI Key:  LFCHBFYVTBLJSK-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: 328.37

Molecular Weight (Monoisotopic): 328.0682

AlogP: 3.37

#Rotatable Bonds: 4

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.81

CX Basic pKa: 1.91

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -1.81

References

1. Stössel A, Schlenk M, Hinz S, Küppers P, Heer J, Gütschow M, Müller CE..  (2013)  Dual targeting of adenosine A(2A) receptors and monoamine oxidase B by 4H-3,1-benzothiazin-4-ones.,  56  (11): [PMID:23631427] [10.1021/jm400336x]

Source

Source(1):

• Scientific Literature