ID: ALA5207512

Max Phase: Preclinical

Molecular Formula: C16H14N2O5S

Molecular Weight: 346.36

Representations

Canonical SMILES:  COc1cccc(CNC(=O)N2C(=O)c3ccccc3S2(=O)=O)c1

Standard InChI:  InChI=1S/C16H14N2O5S/c1-23-12-6-4-5-11(9-12)10-17-16(20)18-15(19)13-7-2-3-8-14(13)24(18,21)22/h2-9H,10H2,1H3,(H,17,20)

Standard InChI Key:  GUCAKADRDVCUDM-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: 346.36

Molecular Weight (Monoisotopic): 346.0623

AlogP: 1.75

#Rotatable Bonds: 3

Polar Surface Area: 92.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.70

CX Basic pKa:

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.91

Np Likeness Score: -1.17

References

1. Wen W, Cao H, Xu Y, Ren Y, Rao L, Shao X, Chen H, Wu L, Liu J, Su C, Peng C, Huang Y, Wan J..  (2022)  N-Acylamino Saccharin as an Emerging Cysteine-Directed Covalent Warhead and Its Application in the Identification of Novel FBPase Inhibitors toward Glucose Reduction.,  65  (13.0): [PMID:35786925] [10.1021/acs.jmedchem.2c00336]

Source

Source(1):

• Scientific Literature