ID: ALA5201403

Max Phase: Preclinical

Molecular Formula: C20H17BrN6O2S

Molecular Weight: 485.37

Representations

Canonical SMILES:  Cn1cc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)Nc2ccc(Br)cc2)C3)cn1

Standard InChI:  InChI=1S/C20H17BrN6O2S/c1-26-10-12(9-23-26)18(28)25-19-16(8-22)15-6-7-27(11-17(15)30-19)20(29)24-14-4-2-13(21)3-5-14/h2-5,9-10H,6-7,11H2,1H3,(H,24,29)(H,25,28)

Standard InChI Key:  WOWCHARCBNEZJP-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: 485.37

Molecular Weight (Monoisotopic): 484.0317

AlogP: 3.96

#Rotatable Bonds: 3

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: 12.80

CX Basic pKa: 1.16

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -2.77

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