ID: ALA5205917

Max Phase: Preclinical

Molecular Formula: C15H16N4OS

Molecular Weight: 300.39

Representations

Canonical SMILES:  CC1CCc2c(sc(NC(=O)c3ccnn3C)c2C#N)C1

Standard InChI:  InChI=1S/C15H16N4OS/c1-9-3-4-10-11(8-16)15(21-13(10)7-9)18-14(20)12-5-6-17-19(12)2/h5-6,9H,3-4,7H2,1-2H3,(H,18,20)

Standard InChI Key:  PTNGCRDMNJDZSI-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: 300.39

Molecular Weight (Monoisotopic): 300.1045

AlogP: 2.73

#Rotatable Bonds: 2

Polar Surface Area: 70.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.46

CX Basic pKa: 1.02

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.93

Np Likeness Score: -2.57

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