ID: ALA2402400

Max Phase: Preclinical

Molecular Formula: C25H20BrFN2

Molecular Weight: 367.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccc(Cn2c3ccccc3c3cc[n+](Cc4ccccc4)cc32)cc1.[Br-]

Standard InChI:  InChI=1S/C25H20FN2.BrH/c26-21-12-10-20(11-13-21)17-28-24-9-5-4-8-22(24)23-14-15-27(18-25(23)28)16-19-6-2-1-3-7-19;/h1-15,18H,16-17H2;1H/q+1;/p-1

Standard InChI Key:  FRBRMKNCACLYKU-UHFFFAOYSA-M

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: 367.45

Molecular Weight (Monoisotopic): 367.1605

AlogP: 5.32

#Rotatable Bonds: 4

Polar Surface Area: 8.81

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.75

CX LogD: 1.75

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.38

Np Likeness Score: -0.72

References

1. Zhang G, Cao R, Guo L, Ma Q, Fan W, Chen X, Li J, Shao G, Qiu L, Ren Z..  (2013)  Synthesis and structure--activity relationships of N²-alkylated quaternary β-carbolines as novel antitumor agents.,  65  [PMID:23688697] [10.1016/j.ejmech.2013.04.031]

Source

Source(1):

• Scientific Literature