ID: ALA4216591

Max Phase: Preclinical

Molecular Formula: C24H25N3O2

Molecular Weight: 387.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CCN(Cc2cc(CN3CCCC3)c(O)c3ncccc23)c2ccccc21

Standard InChI:  InChI=1S/C24H25N3O2/c28-22-9-13-27(21-8-2-1-6-20(21)22)16-17-14-18(15-26-11-3-4-12-26)24(29)23-19(17)7-5-10-25-23/h1-2,5-8,10,14,29H,3-4,9,11-13,15-16H2

Standard InChI Key:  BHZNMYFMQPKURN-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: 4.13

#Rotatable Bonds: 4

Polar Surface Area: 56.67

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.42

CX Basic pKa: 9.38

CX LogP: 2.35

CX LogD: 2.16

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.73

Np Likeness Score: -0.71

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