ID: ALA5191548

Max Phase: Preclinical

Molecular Formula: C21H20N6O2S

Molecular Weight: 420.50

Representations

Canonical SMILES:  Cn1cc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)NCc2ccccc2)C3)cn1

Standard InChI:  InChI=1S/C21H20N6O2S/c1-26-12-15(11-24-26)19(28)25-20-17(9-22)16-7-8-27(13-18(16)30-20)21(29)23-10-14-5-3-2-4-6-14/h2-6,11-12H,7-8,10,13H2,1H3,(H,23,29)(H,25,28)

Standard InChI Key:  MXPDNCACIZLAAA-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: 420.50

Molecular Weight (Monoisotopic): 420.1368

AlogP: 2.87

#Rotatable Bonds: 4

Polar Surface Area: 103.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.91

CX Basic pKa: 1.16

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.68

Np Likeness Score: -2.73

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