ID: ALA2401739

Max Phase: Preclinical

Molecular Formula: C27H24ClFN2

Molecular Weight: 395.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccc(C[n+]2ccc3c4ccccc4n(CCCc4ccccc4)c3c2)cc1.[Cl-]

Standard InChI:  InChI=1S/C27H24FN2.ClH/c28-23-14-12-22(13-15-23)19-29-18-16-25-24-10-4-5-11-26(24)30(27(25)20-29)17-6-9-21-7-2-1-3-8-21;/h1-5,7-8,10-16,18,20H,6,9,17,19H2;1H/q+1;/p-1

Standard InChI Key:  SSFOOZRUHRHSFT-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: 395.50

Molecular Weight (Monoisotopic): 395.1918

AlogP: 5.90

#Rotatable Bonds: 6

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: 2.48

CX LogD: 2.48

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.32

Np Likeness Score: -0.68

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