ID: ALA5272043

Max Phase: Preclinical

Molecular Formula: C20H18N2O3

Molecular Weight: 334.38

Representations

Canonical SMILES:  Cn1ccc(=O)c(O)c1C(=O)NCc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C20H18N2O3/c1-22-12-11-17(23)19(24)18(22)20(25)21-13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-12,24H,13H2,1H3,(H,21,25)

Standard InChI Key:  FSEDMHXJLQVYKB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 334.38

Molecular Weight (Monoisotopic): 334.1317

AlogP: 2.69

#Rotatable Bonds: 4

Polar Surface Area: 71.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.52

CX Basic pKa:

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -0.67

References

1. Arshad JZ, Hanif M..  (2022)  Hydroxypyrone derivatives in drug discovery: from chelation therapy to rational design of metalloenzyme inhibitors.,  13  (10.0): [PMID:36325396] [10.1039/d2md00175f]

Source

Source(1):

• Scientific Literature