ID: ALA5179783

Max Phase: Preclinical

Molecular Formula: C20H20N4O3

Molecular Weight: 364.41

Representations

Canonical SMILES:  O=C(COc1ccc2cc(Oc3ccccn3)ccc2n1)N1CCNCC1

Standard InChI:  InChI=1S/C20H20N4O3/c25-20(24-11-9-21-10-12-24)14-26-19-7-4-15-13-16(5-6-17(15)23-19)27-18-3-1-2-8-22-18/h1-8,13,21H,9-12,14H2

Standard InChI Key:  XJXYHRAOHYWWBW-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: 364.41

Molecular Weight (Monoisotopic): 364.1535

AlogP: 2.23

#Rotatable Bonds: 5

Polar Surface Area: 76.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.82

CX LogP: 2.03

CX LogD: 1.47

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -1.58

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