ID: ALA4218858

Max Phase: Preclinical

Molecular Formula: C23H22F3N3O2

Molecular Weight: 429.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cc(CN2CCCC2)c(O)c2ncccc12

Standard InChI:  InChI=1S/C23H22F3N3O2/c24-23(25,26)17-7-5-15(6-8-17)12-20(30)28-19-13-16(14-29-10-1-2-11-29)22(31)21-18(19)4-3-9-27-21/h3-9,13,31H,1-2,10-12,14H2,(H,28,30)

Standard InChI Key:  QYQJODALRDOHRI-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: 429.44

Molecular Weight (Monoisotopic): 429.1664

AlogP: 4.74

#Rotatable Bonds: 5

Polar Surface Area: 65.46

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.65

CX Basic pKa: 9.45

CX LogP: 2.91

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.58

Np Likeness Score: -1.36

References

1. Wang Q, Arnst KE, Xue Y, Lei ZN, Ma D, Chen ZS, Miller DD, Li W..  (2018)  Synthesis and biological evaluation of indole-based UC-112 analogs as potent and selective survivin inhibitors.,  149  [PMID:29501942] [10.1016/j.ejmech.2018.02.045]

Source

Source(1):

• Scientific Literature