ID: ALA2380385

Max Phase: Preclinical

Molecular Formula: C17H14N2O2S

Molecular Weight: 310.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCc1ccccc1)Nc1nc2ccccc2c(=O)s1

Standard InChI:  InChI=1S/C17H14N2O2S/c20-15(11-10-12-6-2-1-3-7-12)19-17-18-14-9-5-4-8-13(14)16(21)22-17/h1-9H,10-11H2,(H,18,19,20)

Standard InChI Key:  KLNYLDYPZCWDDA-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: 310.38

Molecular Weight (Monoisotopic): 310.0776

AlogP: 3.23

#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: 10.66

CX Basic pKa: 1.91

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -1.30

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