ID: ALA4215928

Max Phase: Preclinical

Molecular Formula: C24H28N2O2

Molecular Weight: 376.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1ccc(COc2cc(CN3CCCC3)c(O)c3ncccc23)cc1

Standard InChI:  InChI=1S/C24H28N2O2/c1-17(2)19-9-7-18(8-10-19)16-28-22-14-20(15-26-12-3-4-13-26)24(27)23-21(22)6-5-11-25-23/h5-11,14,17,27H,3-4,12-13,15-16H2,1-2H3

Standard InChI Key:  XJTLIAHUYANYQR-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: 376.50

Molecular Weight (Monoisotopic): 376.2151

AlogP: 5.24

#Rotatable Bonds: 6

Polar Surface Area: 45.59

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.87

CX Basic pKa: 9.55

CX LogP: 3.84

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -0.69

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