ID: ALA5220277

Max Phase: Preclinical

Molecular Formula: C16H13NO4

Molecular Weight: 283.28

Representations

Canonical SMILES:  Cc1ccc(COc2ccc3[nH]c(=O)oc(=O)c3c2)cc1

Standard InChI:  InChI=1S/C16H13NO4/c1-10-2-4-11(5-3-10)9-20-12-6-7-14-13(8-12)15(18)21-16(19)17-14/h2-8H,9H2,1H3,(H,17,19)

Standard InChI Key:  LSUPZGBGSLEZJD-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: 283.28

Molecular Weight (Monoisotopic): 283.0845

AlogP: 2.37

#Rotatable Bonds: 3

Polar Surface Area: 72.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.52

CX Basic pKa:

CX LogP: 3.56

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -0.52

References

1. Hitge R, Petzer A, Petzer JP..  (2022)  Isatoic anhydrides as novel inhibitors of monoamine oxidase.,  73  [PMID:36179486] [10.1016/j.bmc.2022.117030]

Source

Source(1):

• Scientific Literature