ID: ALA4283510

Max Phase: Preclinical

Molecular Formula: C24H25N3O6

Molecular Weight: 451.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc([N+](=O)[O-])cc2)C1=O

Standard InChI:  InChI=1S/C24H25N3O6/c1-2-3-4-5-6-7-8-16-20(28)22(30)19-18(14-9-11-15(12-10-14)27(31)32)17(13-25)24(26)33-23(19)21(16)29/h9-12,18,28H,2-8,26H2,1H3

Standard InChI Key:  LEVZILJLLOEFMI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 451.48

Molecular Weight (Monoisotopic): 451.1743

AlogP: 4.37

#Rotatable Bonds: 9

Polar Surface Area: 156.55

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.90

CX Basic pKa: 1.36

CX LogP: 4.65

CX LogD: 2.18

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.24

Np Likeness Score: -0.14

References

1. Martín-Acosta P, Haider S, Amesty Á, Aichele D, Jose J, Estévez-Braun A..  (2018)  A new family of densely functionalized fused-benzoquinones as potent human protein kinase CK2 inhibitors.,  144  [PMID:29288942] [10.1016/j.ejmech.2017.12.058]

Source

Source(1):

• Scientific Literature