ID: ALA4862376

Max Phase: Preclinical

Molecular Formula: C25H24F3N5O

Molecular Weight: 467.50

Molecule Type: Unknown

Representations

Canonical SMILES:  Oc1c(CN2CCCCC2)cc(Cn2ncc(-c3ccc(C(F)(F)F)cc3)n2)c2cccnc12

Standard InChI:  InChI=1S/C25H24F3N5O/c26-25(27,28)20-8-6-17(7-9-20)22-14-30-33(31-22)16-18-13-19(15-32-11-2-1-3-12-32)24(34)23-21(18)5-4-10-29-23/h4-10,13-14,34H,1-3,11-12,15-16H2

Standard InChI Key:  SFIPAPLOBIKDKD-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: 467.50

Molecular Weight (Monoisotopic): 467.1933

AlogP: 5.25

#Rotatable Bonds: 5

Polar Surface Area: 67.07

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.50

CX Basic pKa: 9.89

CX LogP: 3.75

CX LogD: 3.46

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -1.08

References

1. Albadari N, Deng S, Chen H, Zhao G, Yue J, Zhang S, Miller DD, Wu Z, Li W..  (2021)  Synthesis and biological evaluation of selective survivin inhibitors derived from the MX-106 hydroxyquinoline scaffold.,  224  [PMID:34371464] [10.1016/j.ejmech.2021.113719]

Source

Source(1):

• Scientific Literature