ID: ALA4210971

Max Phase: Preclinical

Molecular Formula: C23H23N3O

Molecular Weight: 357.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1c(CN2CCCC2)cc(Cn2ccc3ccccc32)c2cccnc12

Standard InChI:  InChI=1S/C23H23N3O/c27-23-19(15-25-11-3-4-12-25)14-18(20-7-5-10-24-22(20)23)16-26-13-9-17-6-1-2-8-21(17)26/h1-2,5-10,13-14,27H,3-4,11-12,15-16H2

Standard InChI Key:  YEKANMFVKIVNQA-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: 357.46

Molecular Weight (Monoisotopic): 357.1841

AlogP: 4.54

#Rotatable Bonds: 4

Polar Surface Area: 41.29

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.89

CX Basic pKa: 9.79

CX LogP: 3.01

CX LogD: 2.48

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -1.02

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