ID: ALA4454986

Max Phase: Preclinical

Molecular Formula: C16H15N3O3

Molecular Weight: 297.31

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCc1cn(C2=CC(=O)c3cccc(O)c3C2=O)nn1

Standard InChI:  InChI=1S/C16H15N3O3/c1-2-3-5-10-9-19(18-17-10)12-8-14(21)11-6-4-7-13(20)15(11)16(12)22/h4,6-9,20H,2-3,5H2,1H3

Standard InChI Key:  JXWUSPPSTINJIR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 297.31

Molecular Weight (Monoisotopic): 297.1113

AlogP: 2.25

#Rotatable Bonds: 4

Polar Surface Area: 85.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.14

CX Basic pKa: 0.22

CX LogP: 3.05

CX LogD: 2.98

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.94

Np Likeness Score: 0.09

References

1. Pacheco PAF, Galvão RMS, Faria AFM, Von Ranke NL, Rangel MS, Ribeiro TM, Bello ML, Rodrigues CR, Ferreira VF, da Rocha DR, Faria RX..  (2019)  8-Hydroxy-2-(1H-1,2,3-triazol-1-yl)-1,4-naphtoquinone derivatives inhibited P2X7 Receptor-Induced dye uptake into murine Macrophages.,  27  (8): [PMID:30528164] [10.1016/j.bmc.2018.11.036]

Source

Source(1):

• Scientific Literature