ID: ALA3317686

Max Phase: Preclinical

Molecular Formula: C23H18F3N5

Molecular Weight: 421.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(-c2ccccc2)nc1CCc1cc2ncccc2c2cc(C(F)(F)F)nn12

Standard InChI:  InChI=1S/C23H18F3N5/c1-30-14-19(15-6-3-2-4-7-15)28-22(30)10-9-16-12-18-17(8-5-11-27-18)20-13-21(23(24,25)26)29-31(16)20/h2-8,11-14H,9-10H2,1H3

Standard InChI Key:  LJVSBBFVTOXDPW-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: 421.43

Molecular Weight (Monoisotopic): 421.1514

AlogP: 5.09

#Rotatable Bonds: 4

Polar Surface Area: 48.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.95

CX LogP: 5.23

CX LogD: 5.21

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.18

References

1. Dore A, Asproni B, Scampuddu A, Pinna GA, Christoffersen CT, Langgård M, Kehler J..  (2014)  Synthesis and SAR study of novel tricyclic pyrazoles as potent phosphodiesterase 10A inhibitors.,  84  [PMID:25016376] [10.1016/j.ejmech.2014.07.020]

Source

Source(1):

• Scientific Literature