ID: ALA5201826

Max Phase: Preclinical

Molecular Formula: C6H5NO3

Molecular Weight: 139.11

Representations

Canonical SMILES:  NC1=CC(=O)O/C1=C/C=O

Standard InChI:  InChI=1S/C6H5NO3/c7-4-3-6(9)10-5(4)1-2-8/h1-3H,7H2/b5-1+

Standard InChI Key:  FFJHVCSTCUPZJW-ORCRQEGFSA-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: 139.11

Molecular Weight (Monoisotopic): 139.0269

AlogP: -0.53

#Rotatable Bonds: 1

Polar Surface Area: 69.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -1.28

CX LogD: -1.28

Aromatic Rings: 0

Heavy Atoms: 10

QED Weighted: 0.30

Np Likeness Score: 1.93

References

1. Silva JG, de Miranda AS, Ismail FMD, Barbosa LCA..  (2022)  Synthesis and medicinal chemistry of tetronamides: Promising agrochemicals and antitumoral compounds.,  67  [PMID:35598527] [10.1016/j.bmc.2022.116815]

Source

Source(1):

• Scientific Literature