ID: ALA5202508

Max Phase: Preclinical

Molecular Formula: C23H23N3O2

Molecular Weight: 373.46

Representations

Canonical SMILES:  N#Cc1ccc(Oc2ccc3nc(OCCN4CCCCC4)ccc3c2)cc1

Standard InChI:  InChI=1S/C23H23N3O2/c24-17-18-4-7-20(8-5-18)28-21-9-10-22-19(16-21)6-11-23(25-22)27-15-14-26-12-2-1-3-13-26/h4-11,16H,1-3,12-15H2

Standard InChI Key:  VUQMLDKRXLNRBM-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: 373.46

Molecular Weight (Monoisotopic): 373.1790

AlogP: 4.76

#Rotatable Bonds: 6

Polar Surface Area: 58.38

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.73

CX LogP: 4.79

CX LogD: 3.44

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -1.47

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