ID: ALA5206545

Max Phase: Preclinical

Molecular Formula: C24H26N6O2S

Molecular Weight: 462.58

Representations

Canonical SMILES:  Cn1cc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)NCCCCc2ccccc2)C3)cn1

Standard InChI:  InChI=1S/C24H26N6O2S/c1-29-15-18(14-27-29)22(31)28-23-20(13-25)19-10-12-30(16-21(19)33-23)24(32)26-11-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,14-15H,5-6,9-12,16H2,1H3,(H,26,32)(H,28,31)

Standard InChI Key:  JYVDDEDKBFKSGB-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: 462.58

Molecular Weight (Monoisotopic): 462.1838

AlogP: 3.70

#Rotatable Bonds: 7

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: 12.94

CX Basic pKa: 1.16

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -2.34

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