ID: ALA2070666

Max Phase: Preclinical

Molecular Formula: C18H14F3N5O

Molecular Weight: 373.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(F)(F)F)cc2c1nnc1c(C)nc(-c3ccncc3C)n12

Standard InChI:  InChI=1S/C18H14F3N5O/c1-9-8-22-5-4-12(9)17-23-10(2)16-25-24-15-13(26(16)17)6-11(18(19,20)21)7-14(15)27-3/h4-8H,1-3H3

Standard InChI Key:  NNRBBYSQRDRSCZ-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: 373.34

Molecular Weight (Monoisotopic): 373.1150

AlogP: 3.98

#Rotatable Bonds: 2

Polar Surface Area: 65.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.64

CX LogP: 2.16

CX LogD: 2.16

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -1.12

References

1. Malamas MS, Stange H, Schindler R, Lankau HJ, Grunwald C, Langen B, Egerland U, Hage T, Ni Y, Erdei J, Fan KY, Parris K, Marquis KL, Grauer S, Brennan J, Navarra R, Graf R, Harrison BL, Robichaud A, Kronbach T, Pangalos MN, Brandon NJ, Hoefgen N..  (2012)  Novel triazines as potent and selective phosphodiesterase 10A inhibitors.,  22  (18): [PMID:22902656] [10.1016/j.bmcl.2012.07.076]

2. Chappie TA, Helal CJ, Hou X..  (2012)  Current landscape of phosphodiesterase 10A (PDE10A) inhibition.,  55  (17): [PMID:22834877] [10.1021/jm3004976]

Source

Source(1):

• Scientific Literature