ID: ALA5180334

Max Phase: Preclinical

Molecular Formula: C22H20F3N3O3

Molecular Weight: 431.41

Representations

Canonical SMILES:  O=C(COc1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCCCC1

Standard InChI:  InChI=1S/C22H20F3N3O3/c23-22(24,25)16-5-9-19(26-13-16)31-17-6-7-18-15(12-17)4-8-20(27-18)30-14-21(29)28-10-2-1-3-11-28/h4-9,12-13H,1-3,10-11,14H2

Standard InChI Key:  GZVDBXVXLPDXCZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 431.41

Molecular Weight (Monoisotopic): 431.1457

AlogP: 4.83

#Rotatable Bonds: 5

Polar Surface Area: 64.55

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.27

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.58

Np Likeness Score: -1.67

References

1. Patel MV, Peltier HM, Matulenko MA, Koenig JR, C Scanio MJ, Gum RJ, El-Kouhen OF, Fricano MM, Lundgaard GL, Neelands T, Zhang XF, Zhan C, Pai M, Ghoreishi-Haack N, Hudzik T, Gintant G, Martin R, McGaraughty S, Xu J, Bow D, Kalvass JC, Kym PR, DeGoey DA, Kort ME..  (2022)  Discovery of (R)-(3-fluoropyrrolidin-1-yl)(6-((5-(trifluoromethyl)pyridin-2-yl)oxy)quinolin-2-yl)methanone (ABBV-318) and analogs as small molecule Na_v1.7/ Nav1.8 blockers for the treatment of pain.,  63  [PMID:35436748] [10.1016/j.bmc.2022.116743]

Source

Source(1):

• Scientific Literature