ID: ALA2347113

Max Phase: Preclinical

Molecular Formula: C15H18N4O3

Molecular Weight: 302.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(Cc2nn(C)c3c2C[C@H](N)C(=O)N3O)c1

Standard InChI:  InChI=1S/C15H18N4O3/c1-18-14-11(8-12(16)15(20)19(14)21)13(17-18)7-9-4-3-5-10(6-9)22-2/h3-6,12,21H,7-8,16H2,1-2H3/t12-/m0/s1

Standard InChI Key:  JSPGMJXQPIKTMC-LBPRGKRZSA-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: 302.33

Molecular Weight (Monoisotopic): 302.1379

AlogP: 0.63

#Rotatable Bonds: 3

Polar Surface Area: 93.61

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.11

CX Basic pKa: 7.13

CX LogP: -0.01

CX LogD: 0.03

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -0.41

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