ID: ALA5186539

Max Phase: Preclinical

Molecular Formula: C20H16N4O4

Molecular Weight: 376.37

Representations

Canonical SMILES:  N#Cc1ccc(Oc2ccc3nc(OCC(=O)NCC(N)=O)ccc3c2)cc1

Standard InChI:  InChI=1S/C20H16N4O4/c21-10-13-1-4-15(5-2-13)28-16-6-7-17-14(9-16)3-8-20(24-17)27-12-19(26)23-11-18(22)25/h1-9H,11-12H2,(H2,22,25)(H,23,26)

Standard InChI Key:  YDTPNGOFASSNQA-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: 376.37

Molecular Weight (Monoisotopic): 376.1172

AlogP: 1.88

#Rotatable Bonds: 7

Polar Surface Area: 127.33

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.93

CX Basic pKa: 2.29

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -1.60

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