ID: ALA1939802

Max Phase: Preclinical

Molecular Formula: C20H21N5O

Molecular Weight: 347.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C)c2nc3[nH]nc(C)c3c(NCCc3ccncc3)c2c1

Standard InChI:  InChI=1S/C20H21N5O/c1-12-10-15(26-3)11-16-18(12)23-20-17(13(2)24-25-20)19(16)22-9-6-14-4-7-21-8-5-14/h4-5,7-8,10-11H,6,9H2,1-3H3,(H2,22,23,24,25)

Standard InChI Key:  SDYQZLQJADODFL-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: 347.42

Molecular Weight (Monoisotopic): 347.1746

AlogP: 3.79

#Rotatable Bonds: 5

Polar Surface Area: 75.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.46

CX Basic pKa: 5.62

CX LogP: 2.58

CX LogD: 2.57

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -1.03

References

1. Ho GD, Yang SW, Smotryski J, Bercovici A, Nechuta T, Smith EM, McElroy W, Tan Z, Tulshian D, McKittrick B, Greenlee WJ, Hruza A, Xiao L, Rindgen D, Mullins D, Guzzi M, Zhang X, Bleickardt C, Hodgson R..  (2012)  The discovery of potent, selective, and orally active pyrazoloquinolines as PDE10A inhibitors for the treatment of Schizophrenia.,  22  (2): [PMID:22222034] [10.1016/j.bmcl.2011.11.127]

Source

Source(1):

• Scientific Literature