ID: ALA4445773

Max Phase: Preclinical

Molecular Formula: C15H12ClN3O3

Molecular Weight: 317.73

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1C=C(n2cc(CCCCl)nn2)C(=O)c2c(O)cccc21

Standard InChI:  InChI=1S/C15H12ClN3O3/c16-6-2-3-9-8-19(18-17-9)11-7-13(21)10-4-1-5-12(20)14(10)15(11)22/h1,4-5,7-8,20H,2-3,6H2

Standard InChI Key:  WIOLWYIJJQBFMS-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: 317.73

Molecular Weight (Monoisotopic): 317.0567

AlogP: 2.08

#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: 0.21

CX LogP: 2.52

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: 0.02

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