ID: ALA2382432

Max Phase: Preclinical

Molecular Formula: C17H11ClN2O2S

Molecular Weight: 342.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1

Standard InChI:  InChI=1S/C17H11ClN2O2S/c18-12-5-3-4-11(10-12)8-9-15(21)20-17-19-14-7-2-1-6-13(14)16(22)23-17/h1-10H,(H,19,20,21)/b9-8+

Standard InChI Key:  JLBHAAHMHBHDFS-CMDGGOBGSA-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: 342.81

Molecular Weight (Monoisotopic): 342.0230

AlogP: 3.96

#Rotatable Bonds: 3

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: 10.90

CX Basic pKa: 1.81

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -1.38

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