ID: ALA5274715

Max Phase: Preclinical

Molecular Formula: C19H15NO4

Molecular Weight: 321.33

Representations

Canonical SMILES:  O=C(NCc1ccc(-c2ccccc2)cc1)c1occc(=O)c1O

Standard InChI:  InChI=1S/C19H15NO4/c21-16-10-11-24-18(17(16)22)19(23)20-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-11,22H,12H2,(H,20,23)

Standard InChI Key:  PHBHELQPDZPJEY-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: 321.33

Molecular Weight (Monoisotopic): 321.1001

AlogP: 2.94

#Rotatable Bonds: 4

Polar Surface Area: 79.54

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.68

CX Basic pKa:

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.77

Np Likeness Score: -0.44

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