ID: ALA5199357

Max Phase: Preclinical

Molecular Formula: C17H15BrN2OS

Molecular Weight: 375.29

Representations

Canonical SMILES:  CC1CCc2c(sc(NC(=O)c3cccc(Br)c3)c2C#N)C1

Standard InChI:  InChI=1S/C17H15BrN2OS/c1-10-5-6-13-14(9-19)17(22-15(13)7-10)20-16(21)11-3-2-4-12(18)8-11/h2-4,8,10H,5-7H2,1H3,(H,20,21)

Standard InChI Key:  IYGFYQAAUZVGPL-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: 375.29

Molecular Weight (Monoisotopic): 374.0088

AlogP: 4.76

#Rotatable Bonds: 2

Polar Surface Area: 52.89

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.63

CX Basic pKa:

CX LogP: 5.51

CX LogD: 5.51

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.82

Np Likeness Score: -2.15

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