ID: ALA2382430

Max Phase: Preclinical

Molecular Formula: C16H11ClN2O3S

Molecular Weight: 346.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(COc1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1

Standard InChI:  InChI=1S/C16H11ClN2O3S/c17-10-4-3-5-11(8-10)22-9-14(20)19-16-18-13-7-2-1-6-12(13)15(21)23-16/h1-8H,9H2,(H,18,19,20)

Standard InChI Key:  CIQHHSCFGBYAIB-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: 346.80

Molecular Weight (Monoisotopic): 346.0179

AlogP: 3.33

#Rotatable Bonds: 4

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: 10.53

CX Basic pKa: 1.82

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -2.07

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