ID: ALA4218793

Max Phase: Preclinical

Molecular Formula: C23H22BrN3O

Molecular Weight: 436.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1c(CN2CCCC2)cc(Cn2ccc3ccc(Br)cc32)c2cccnc12

Standard InChI:  InChI=1S/C23H22BrN3O/c24-19-6-5-16-7-11-27(21(16)13-19)15-17-12-18(14-26-9-1-2-10-26)23(28)22-20(17)4-3-8-25-22/h3-8,11-13,28H,1-2,9-10,14-15H2

Standard InChI Key:  FOZHCDDXIBQJRP-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: 436.35

Molecular Weight (Monoisotopic): 435.0946

AlogP: 5.30

#Rotatable Bonds: 4

Polar Surface Area: 41.29

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.89

CX Basic pKa: 9.79

CX LogP: 3.77

CX LogD: 3.25

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -1.00

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