ID: ALA4848130

Max Phase: Preclinical

Molecular Formula: C26H24N6O2

Molecular Weight: 452.52

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)c1cc(Oc2ccc(Nc3nccc(N4CCc5ccccc5C4)n3)cc2)ccn1

Standard InChI:  InChI=1S/C26H24N6O2/c1-27-25(33)23-16-22(10-13-28-23)34-21-8-6-20(7-9-21)30-26-29-14-11-24(31-26)32-15-12-18-4-2-3-5-19(18)17-32/h2-11,13-14,16H,12,15,17H2,1H3,(H,27,33)(H,29,30,31)

Standard InChI Key:  NJKWFSAWZFUDAJ-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: 452.52

Molecular Weight (Monoisotopic): 452.1961

AlogP: 4.33

#Rotatable Bonds: 6

Polar Surface Area: 92.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.67

CX Basic pKa: 5.39

CX LogP: 4.38

CX LogD: 4.37

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -1.22

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