ID: ALA4214895

Max Phase: Preclinical

Molecular Formula: C26H27N3O3

Molecular Weight: 429.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1ccc2c(ccn2Cc2cc(CN3CCCC3)c(O)c3ncccc23)c1

Standard InChI:  InChI=1S/C26H27N3O3/c1-2-32-26(31)19-7-8-23-18(14-19)9-13-29(23)17-20-15-21(16-28-11-3-4-12-28)25(30)24-22(20)6-5-10-27-24/h5-10,13-15,30H,2-4,11-12,16-17H2,1H3

Standard InChI Key:  YBKIXBSKNZBAAS-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: 429.52

Molecular Weight (Monoisotopic): 429.2052

AlogP: 4.72

#Rotatable Bonds: 6

Polar Surface Area: 67.59

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.89

CX Basic pKa: 9.79

CX LogP: 3.37

CX LogD: 2.84

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -0.97

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