ID: ALA5204232

Max Phase: Preclinical

Molecular Formula: C19H17N7O2S

Molecular Weight: 407.46

Representations

Canonical SMILES:  Cn1cc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)Nc2ccccn2)C3)cn1

Standard InChI:  InChI=1S/C19H17N7O2S/c1-25-10-12(9-22-25)17(27)24-18-14(8-20)13-5-7-26(11-15(13)29-18)19(28)23-16-4-2-3-6-21-16/h2-4,6,9-10H,5,7,11H2,1H3,(H,24,27)(H,21,23,28)

Standard InChI Key:  RJTZPMNFQVZSLR-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: 407.46

Molecular Weight (Monoisotopic): 407.1164

AlogP: 2.59

#Rotatable Bonds: 3

Polar Surface Area: 115.94

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.73

CX Basic pKa: 3.87

CX LogP: 1.92

CX LogD: 1.92

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: -2.88

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