ID: ALA2017058

Max Phase: Preclinical

Molecular Formula: C17H17N3O2S

Molecular Weight: 327.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(cc1OC)-c1c(-c3cncs3)nc(C)n1CC2

Standard InChI:  InChI=1S/C17H17N3O2S/c1-10-19-16(15-8-18-9-23-15)17-12-7-14(22-3)13(21-2)6-11(12)4-5-20(10)17/h6-9H,4-5H2,1-3H3

Standard InChI Key:  OQHKHTONZCAETM-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: 327.41

Molecular Weight (Monoisotopic): 327.1041

AlogP: 3.56

#Rotatable Bonds: 3

Polar Surface Area: 49.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.42

CX LogP: 2.18

CX LogD: 2.18

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -0.31

References

1. Ho GD, Michael Seganish W, Bercovici A, Tulshian D, Greenlee WJ, Van Rijn R, Hruza A, Xiao L, Rindgen D, Mullins D, Guzzi M, Zhang X, Bleickardt C, Hodgson R..  (2012)  The SAR development of dihydroimidazoisoquinoline derivatives as phosphodiesterase 10A inhibitors for the treatment of schizophrenia.,  22  (7): [PMID:22377514] [10.1016/j.bmcl.2012.01.113]

Source

Source(1):

• Scientific Literature