ID: ALA2382435

Max Phase: Preclinical

Molecular Formula: C19H18N2O3S

Molecular Weight: 354.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(CCCC(=O)Nc2nc3ccccc3c(=O)s2)c1

Standard InChI:  InChI=1S/C19H18N2O3S/c1-24-14-8-4-6-13(12-14)7-5-11-17(22)21-19-20-16-10-3-2-9-15(16)18(23)25-19/h2-4,6,8-10,12H,5,7,11H2,1H3,(H,20,21,22)

Standard InChI Key:  SHLPQUHKONZOAE-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: 354.43

Molecular Weight (Monoisotopic): 354.1038

AlogP: 3.63

#Rotatable Bonds: 6

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: 10.67

CX Basic pKa: 1.91

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -1.23

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