ID: ALA4873024

Max Phase: Preclinical

Molecular Formula: C26H22N6OS

Molecular Weight: 466.57

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(c1ccc(Oc2ncnc3sccc23)cc1)c1nccc(N2CCc3ccccc3C2)n1

Standard InChI:  InChI=1S/C26H22N6OS/c1-31(20-6-8-21(9-7-20)33-24-22-12-15-34-25(22)29-17-28-24)26-27-13-10-23(30-26)32-14-11-18-4-2-3-5-19(18)16-32/h2-10,12-13,15,17H,11,14,16H2,1H3

Standard InChI Key:  UENWZLORCDDLHX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 466.57

Molecular Weight (Monoisotopic): 466.1576

AlogP: 5.60

#Rotatable Bonds: 5

Polar Surface Area: 67.27

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.08

CX LogP: 6.27

CX LogD: 6.27

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -1.65

References

1. Wang L, Zhang Q, Wang Z, Zhu W, Tan N..  (2021)  Design, synthesis, docking, molecular dynamics and bioevaluation studies on novel N-methylpicolinamide and thienopyrimidine derivatives with inhibiting NF-κB and TAK1 activities: Cheminformatics tools RDKit applied in drug design.,  223  [PMID:34153577] [10.1016/j.ejmech.2021.113576]

Source

Source(1):

• Scientific Literature