ID: ALA5197085

Max Phase: Preclinical

Molecular Formula: C21H21N3O3

Molecular Weight: 363.42

Representations

Canonical SMILES:  O=C(COc1ccc2cc(Oc3ccccn3)ccc2n1)N1CCCCC1

Standard InChI:  InChI=1S/C21H21N3O3/c25-21(24-12-4-1-5-13-24)15-26-20-10-7-16-14-17(8-9-18(16)23-20)27-19-6-2-3-11-22-19/h2-3,6-11,14H,1,4-5,12-13,15H2

Standard InChI Key:  WBCKALDCBMUXOY-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: 363.42

Molecular Weight (Monoisotopic): 363.1583

AlogP: 3.81

#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: 2.43

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -1.61

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