ID: ALA4869542

Max Phase: Preclinical

Molecular Formula: C25H20N6OS

Molecular Weight: 452.54

Molecule Type: Unknown

Representations

Canonical SMILES:  c1ccc2c(c1)CCN(c1ccnc(Nc3ccc(Oc4ncnc5sccc45)cc3)n1)C2

Standard InChI:  InChI=1S/C25H20N6OS/c1-2-4-18-15-31(13-10-17(18)3-1)22-9-12-26-25(30-22)29-19-5-7-20(8-6-19)32-23-21-11-14-33-24(21)28-16-27-23/h1-9,11-12,14,16H,10,13,15H2,(H,26,29,30)

Standard InChI Key:  BKPVBVMCQAFLEY-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: 452.54

Molecular Weight (Monoisotopic): 452.1419

AlogP: 5.58

#Rotatable Bonds: 5

Polar Surface Area: 76.06

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.84

CX Basic pKa: 5.36

CX LogP: 6.05

CX LogD: 6.05

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -1.82

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