ID: ALA5204561

Max Phase: Preclinical

Molecular Formula: C17H12N2O4S

Molecular Weight: 340.36

Representations

Canonical SMILES:  C#Cc1ccc(CNC(=O)N2C(=O)c3ccccc3S2(=O)=O)cc1

Standard InChI:  InChI=1S/C17H12N2O4S/c1-2-12-7-9-13(10-8-12)11-18-17(21)19-16(20)14-5-3-4-6-15(14)24(19,22)23/h1,3-10H,11H2,(H,18,21)

Standard InChI Key:  ATJDZKUBZKZWLW-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: 340.36

Molecular Weight (Monoisotopic): 340.0518

AlogP: 1.72

#Rotatable Bonds: 2

Polar Surface Area: 83.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.65

CX Basic pKa:

CX LogP: 2.20

CX LogD: 2.20

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: -1.30

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