ID: ALA2017057

Max Phase: Preclinical

Molecular Formula: C22H26N4O3S

Molecular Weight: 426.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N(C)C(C)(C)C)s3)ncn1CC2

Standard InChI:  InChI=1S/C22H26N4O3S/c1-22(2,3)25(4)21(27)20-23-11-17(30-20)18-19-14-10-16(29-6)15(28-5)9-13(14)7-8-26(19)12-24-18/h9-12H,7-8H2,1-6H3

Standard InChI Key:  VIQYGEOSRSOQKW-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: 426.54

Molecular Weight (Monoisotopic): 426.1726

AlogP: 4.12

#Rotatable Bonds: 4

Polar Surface Area: 69.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.91

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -0.42

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