ID: ALA1162107

Max Phase: Preclinical

Molecular Formula: C15H12N2O5

Molecular Weight: 300.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc2nc3c(C(=O)O)cc(=O)c(O)c-3oc2c1

Standard InChI:  InChI=1S/C15H12N2O5/c1-17(2)7-3-4-9-11(5-7)22-14-12(16-9)8(15(20)21)6-10(18)13(14)19/h3-6,19H,1-2H3,(H,20,21)

Standard InChI Key:  YBGOLOJQJWLUQP-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: 300.27

Molecular Weight (Monoisotopic): 300.0746

AlogP: 1.76

#Rotatable Bonds: 2

Polar Surface Area: 103.87

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.86

CX Basic pKa: 3.54

CX LogP: 0.27

CX LogD: -2.01

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: -0.35

References

1. Betzi S, Restouin A, Opi S, Arold ST, Parrot I, Guerlesquin F, Morelli X, Collette Y..  (2007)  Protein protein interaction inhibition (2P2I) combining high throughput and virtual screening: Application to the HIV-1 Nef protein.,  104  (49): [PMID:18042718] [10.1073/pnas.0707130104]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. Mpousis S, Thysiadis S, Avramidis N, Katsamakas S, Efthimiopoulos S, Sarli V..  (2016)  Synthesis and evaluation of gallocyanine dyes as potential agents for the treatment of Alzheimer's disease and related neurodegenerative tauopathies.,  108  [PMID:26629858] [10.1016/j.ejmech.2015.11.024]

5. Bayle ED, Svensson F, Atkinson BN, Steadman D, Willis NJ, Woodward HL, Whiting P, Vincent JP, Fish PV..  (2021)  Carboxylesterase Notum Is a Druggable Target to Modulate Wnt Signaling.,  64  (8.0): [PMID:33783220] [10.1021/acs.jmedchem.0c01974]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays