ID: ALA2347108

Max Phase: Preclinical

Molecular Formula: C12H12N4O2

Molecular Weight: 244.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@H]1Cc2cn(-c3ccccc3)nc2N(O)C1=O

Standard InChI:  InChI=1S/C12H12N4O2/c13-10-6-8-7-15(9-4-2-1-3-5-9)14-11(8)16(18)12(10)17/h1-5,7,10,18H,6,13H2/t10-/m0/s1

Standard InChI Key:  AUAOKUNOKVGYJP-JTQLQIEISA-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: 244.25

Molecular Weight (Monoisotopic): 244.0960

AlogP: 0.48

#Rotatable Bonds: 1

Polar Surface Area: 84.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.05

CX Basic pKa: 8.05

CX LogP: 0.25

CX LogD: 0.32

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: -0.74

References

1. Dounay AB, Anderson M, Bechle BM, Evrard E, Gan X, Kim JY, McAllister LA, Pandit J, Rong S, Salafia MA, Tuttle JB, Zawadzke LE, Verhoest PR..  (2013)  PF-04859989 as a template for structure-based drug design: identification of new pyrazole series of irreversible KAT II inhibitors with improved lipophilic efficiency.,  23  (7): [PMID:23466229] [10.1016/j.bmcl.2013.02.039]

2.  (2013)  KAT II inhibitors, 

3.  (2015)  KAT II inhibitors, 

Source

Source(2):

• Scientific Literature
• BindingDB Database