ID: ALA5202113

Max Phase: Preclinical

Molecular Formula: C15H14N4OS

Molecular Weight: 298.37

Representations

Canonical SMILES:  CC1CCc2c(sc(NC(=O)c3ccncn3)c2C#N)C1

Standard InChI:  InChI=1S/C15H14N4OS/c1-9-2-3-10-11(7-16)15(21-13(10)6-9)19-14(20)12-4-5-17-8-18-12/h4-5,8-9H,2-3,6H2,1H3,(H,19,20)

Standard InChI Key:  NJIQQZHOURRCGN-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: 298.37

Molecular Weight (Monoisotopic): 298.0888

AlogP: 2.79

#Rotatable Bonds: 2

Polar Surface Area: 78.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.48

CX Basic pKa:

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.92

Np Likeness Score: -2.30

References

1. Jin W, Zhang T, Zhou W, He P, Sun Y, Hu S, Chen H, Ma X, Peng Y, Yi Z, Liu M, Chen Y..  (2022)  Discovery of 2-Amino-3-cyanothiophene Derivatives as Potent STAT3 Inhibitors for the Treatment of Osteosarcoma Growth and Metastasis.,  65  (9.0): [PMID:35476936] [10.1021/acs.jmedchem.2c00004]

Source

Source(1):

• Scientific Literature