ID: ALA4209848

Max Phase: Preclinical

Molecular Formula: C24H25N3O

Molecular Weight: 371.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc2ccn(Cc3cc(CN4CCCC4)c(O)c4ncccc34)c12

Standard InChI:  InChI=1S/C24H25N3O/c1-17-6-4-7-18-9-13-27(23(17)18)16-19-14-20(15-26-11-2-3-12-26)24(28)22-21(19)8-5-10-25-22/h4-10,13-14,28H,2-3,11-12,15-16H2,1H3

Standard InChI Key:  LVTNVISNTFAXBB-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: 371.48

Molecular Weight (Monoisotopic): 371.1998

AlogP: 4.85

#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: 3.52

CX LogD: 3.00

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -0.90

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