ID: ALA4456676

Max Phase: Preclinical

Molecular Formula: C19H14N2

Molecular Weight: 270.33

Molecule Type: Unknown

Representations

Canonical SMILES:  c1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1

Standard InChI:  InChI=1S/C19H14N2/c1-3-7-15(8-4-1)17-11-12-19-20-18(14-21(19)13-17)16-9-5-2-6-10-16/h1-14H

Standard InChI Key:  LETMYYZWCFHZLY-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: 270.33

Molecular Weight (Monoisotopic): 270.1157

AlogP: 4.67

#Rotatable Bonds: 2

Polar Surface Area: 17.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.40

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.52

Np Likeness Score: -1.38

References

1. Quattrini L, Gelardi ELM, Coviello V, Sartini S, Ferraris DM, Mori M, Nakano I, Garavaglia S, La Motta C..  (2020)  Imidazo[1,2-a]pyridine Derivatives as Aldehyde Dehydrogenase Inhibitors: Novel Chemotypes to Target Glioblastoma Stem Cells.,  63  (9): [PMID:32223240] [10.1021/acs.jmedchem.9b01910]

2. Quattrini L, Gelardi ELM, Petrarolo G, Colombo G, Ferraris DM, Picarazzi F, Rizzi M, Garavaglia S, La Motta C..  (2020)  Progress in the Field of Aldehyde Dehydrogenase Inhibitors: Novel Imidazo[1,2-a]pyridines against the 1A Family.,  11  (5): [PMID:32435412] [10.1021/acsmedchemlett.9b00686]

Source

Source(1):

• Scientific Literature