ID: ALA4204700

Max Phase: Preclinical

Molecular Formula: C24H25N3O2

Molecular Weight: 387.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2ccn(Cc3cc(CN4CCCC4)c(O)c4ncccc34)c2c1

Standard InChI:  InChI=1S/C24H25N3O2/c1-29-20-7-6-17-8-12-27(22(17)14-20)16-18-13-19(15-26-10-2-3-11-26)24(28)23-21(18)5-4-9-25-23/h4-9,12-14,28H,2-3,10-11,15-16H2,1H3

Standard InChI Key:  SFNGNCYGXDYRGO-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: 387.48

Molecular Weight (Monoisotopic): 387.1947

AlogP: 4.55

#Rotatable Bonds: 5

Polar Surface Area: 50.52

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.89

CX Basic pKa: 9.79

CX LogP: 2.85

CX LogD: 2.33

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -0.88

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