ID: ALA4284969

Max Phase: Preclinical

Molecular Formula: C27H31ClN2O4

Molecular Weight: 483.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc(Cl)cc2)C1=O

Standard InChI:  InChI=1S/C27H31ClN2O4/c1-2-3-4-5-6-7-8-9-10-11-19-23(31)25(33)22-21(17-12-14-18(28)15-13-17)20(16-29)27(30)34-26(22)24(19)32/h12-15,21,31H,2-11,30H2,1H3

Standard InChI Key:  NJGNLISLZUTSFV-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: 483.01

Molecular Weight (Monoisotopic): 482.1972

AlogP: 6.29

#Rotatable Bonds: 11

Polar Surface Area: 113.41

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.96

CX Basic pKa: 1.36

CX LogP: 6.64

CX LogD: 4.23

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: 0.00

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