ID: ALA2382433

Max Phase: Preclinical

Molecular Formula: C18H12N2O3S

Molecular Weight: 336.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(C#CC(=O)Nc2nc3ccccc3c(=O)s2)c1

Standard InChI:  InChI=1S/C18H12N2O3S/c1-23-13-6-4-5-12(11-13)9-10-16(21)20-18-19-15-8-3-2-7-14(15)17(22)24-18/h2-8,11H,1H3,(H,19,20,21)

Standard InChI Key:  LPEUVWWGKXQKNC-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: 336.37

Molecular Weight (Monoisotopic): 336.0569

AlogP: 2.66

#Rotatable Bonds: 2

Polar Surface Area: 68.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.21

CX Basic pKa: 1.27

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -1.19

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