ID: ALA5203589

Max Phase: Preclinical

Molecular Formula: C21H17F3N4O4

Molecular Weight: 446.39

Representations

Canonical SMILES:  O=C1CN(C(=O)COc2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CCN1

Standard InChI:  InChI=1S/C21H17F3N4O4/c22-21(23,24)14-2-6-18(26-10-14)32-15-3-4-16-13(9-15)1-5-19(27-16)31-12-20(30)28-8-7-25-17(29)11-28/h1-6,9-10H,7-8,11-12H2,(H,25,29)

Standard InChI Key:  REDQGLKQCLVCHT-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: 446.39

Molecular Weight (Monoisotopic): 446.1202

AlogP: 2.78

#Rotatable Bonds: 5

Polar Surface Area: 93.65

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.69

CX Basic pKa: 2.27

CX LogP: 2.16

CX LogD: 2.16

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.65

Np Likeness Score: -1.74

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