ID: ALA4076551

Max Phase: Preclinical

Molecular Formula: C31H21NO8

Molecular Weight: 535.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(OCC#CCOC1=C(OCC#CCOC(=O)c2ccccc2)C(=O)c2ncccc2C1=O)c1ccccc1

Standard InChI:  InChI=1S/C31H21NO8/c33-26-24-16-11-17-32-25(24)27(34)29(38-19-8-10-21-40-31(36)23-14-5-2-6-15-23)28(26)37-18-7-9-20-39-30(35)22-12-3-1-4-13-22/h1-6,11-17H,18-21H2

Standard InChI Key:  VXOHTGHZWUKJLQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 535.51

Molecular Weight (Monoisotopic): 535.1267

AlogP: 3.43

#Rotatable Bonds: 8

Polar Surface Area: 118.09

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.99

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: -0.09

References

1. Kadela-Tomanek M, Jastrzębska M, Pawełczak B, Bębenek E, Chrobak E, Latocha M, Książek M, Kusz J, Boryczka S..  (2017)  Alkynyloxy derivatives of 5,8-quinolinedione: Synthesis, in vitro cytotoxicity studies and computational molecular modeling with NAD(P)H:Quinone oxidoreductase 1.,  126  [PMID:28006669] [10.1016/j.ejmech.2016.12.031]

Source

Source(1):

• Scientific Literature