ID: ALA4209981

Max Phase: Preclinical

Molecular Formula: C23H22N4O3

Molecular Weight: 402.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc2c(ccn2Cc2cc(CN3CCCC3)c(O)c3ncccc23)c1

Standard InChI:  InChI=1S/C23H22N4O3/c28-23-18(14-25-9-1-2-10-25)12-17(20-4-3-8-24-22(20)23)15-26-11-7-16-13-19(27(29)30)5-6-21(16)26/h3-8,11-13,28H,1-2,9-10,14-15H2

Standard InChI Key:  HCFBWWIWYJYDCX-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: 402.45

Molecular Weight (Monoisotopic): 402.1692

AlogP: 4.45

#Rotatable Bonds: 5

Polar Surface Area: 84.43

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.65

CX Basic pKa: 9.79

CX LogP: 2.88

CX LogD: 2.51

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -1.33

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