ID: ALA4848326

Max Phase: Preclinical

Molecular Formula: C22H24N6O2

Molecular Weight: 404.47

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)c1cc(Oc2ccc(Nc3nccc(N4CCCCC4)n3)cc2)ccn1

Standard InChI:  InChI=1S/C22H24N6O2/c1-23-21(29)19-15-18(9-11-24-19)30-17-7-5-16(6-8-17)26-22-25-12-10-20(27-22)28-13-3-2-4-14-28/h5-12,15H,2-4,13-14H2,1H3,(H,23,29)(H,25,26,27)

Standard InChI Key:  ZIWQBCKDJZBDIR-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: 404.47

Molecular Weight (Monoisotopic): 404.1961

AlogP: 3.76

#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: 5.43

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -1.38

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