ID: ALA1938885

Max Phase: Preclinical

Molecular Formula: C19H16N2O3

Molecular Weight: 320.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OC)c(C(=O)/C=C/c2ccc3nccnc3c2)c1

Standard InChI:  InChI=1S/C19H16N2O3/c1-23-14-5-8-19(24-2)15(12-14)18(22)7-4-13-3-6-16-17(11-13)21-10-9-20-16/h3-12H,1-2H3/b7-4+

Standard InChI Key:  BTPRTQBGYFRKOB-QPJJXVBHSA-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: 320.35

Molecular Weight (Monoisotopic): 320.1161

AlogP: 3.54

#Rotatable Bonds: 5

Polar Surface Area: 61.31

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.72

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -0.38

References

1. Mielcke TR, Mascarello A, Filippi-Chiela E, Zanin RF, Lenz G, Leal PC, Chiaradia LD, Yunes RA, Nunes RJ, Battastini AM, Morrone FB, Campos MM..  (2012)  Activity of novel quinoxaline-derived chalcones on in vitro glioma cell proliferation.,  48  [PMID:22209415] [10.1016/j.ejmech.2011.12.023]

2. Kumar Sahoo S, Maddipatla S, Nageswara Rao Gajula S, Naiyaz Ahmad M, Kaul G, Nanduri S, Sonti R, Dasgupta A, Chopra S, Madhavi Yaddanapudi V..  (2022)  Identification of nitrofuranylchalcone tethered benzoxazole-2-amines as potent inhibitors of drug resistant Mycobacterium tuberculosis demonstrating bactericidal efficacy.,  64  [PMID:35487101] [10.1016/j.bmc.2022.116777]

Source

Source(1):

• Scientific Literature