ID: ALA4211490

Max Phase: Preclinical

Molecular Formula: C23H24BrN3O2

Molecular Weight: 454.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccc(Br)cc1)NCc1cc(CN2CCCC2)c(O)c2ncccc12

Standard InChI:  InChI=1S/C23H24BrN3O2/c24-19-7-5-16(6-8-19)12-21(28)26-14-17-13-18(15-27-10-1-2-11-27)23(29)22-20(17)4-3-9-25-22/h3-9,13,29H,1-2,10-12,14-15H2,(H,26,28)

Standard InChI Key:  UGHCTHKBGUOWFX-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: 454.37

Molecular Weight (Monoisotopic): 453.1052

AlogP: 4.16

#Rotatable Bonds: 6

Polar Surface Area: 65.46

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.43

CX Basic pKa: 10.06

CX LogP: 2.43

CX LogD: 2.16

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.59

Np Likeness Score: -1.12

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