ID: ALA2070530

Max Phase: Preclinical

Molecular Formula: C19H22N4O2

Molecular Weight: 338.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  [3H]C([3H])([3H])Oc1cc2nncc(-c3cnc(NC(C)C)c(C)c3)c2cc1OC

Standard InChI:  InChI=1S/C19H22N4O2/c1-11(2)22-19-12(3)6-13(9-20-19)15-10-21-23-16-8-18(25-5)17(24-4)7-14(15)16/h6-11H,1-5H3,(H,20,22)/i5T3

Standard InChI Key:  CDCZTLPFRMEYFM-COVRYIIPSA-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: 338.41

Molecular Weight (Monoisotopic): 338.1743

AlogP: 3.84

#Rotatable Bonds: 5

Polar Surface Area: 69.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.44

CX LogP: 2.62

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: -0.89

References

1. Hu E, Ma J, Biorn C, Lester-Zeiner D, Cho R, Rumfelt S, Kunz RK, Nixey T, Michelsen K, Miller S, Shi J, Wong J, Hill Della Puppa G, Able J, Talreja S, Hwang DR, Hitchcock SA, Porter A, Immke D, Allen JR, Treanor J, Chen H..  (2012)  Rapid identification of a novel small molecule phosphodiesterase 10A (PDE10A) tracer.,  55  (10): [PMID:22548439] [10.1021/jm3002372]

Source

Source(1):

• Scientific Literature