ID: ALA2402403

Max Phase: Preclinical

Molecular Formula: C27H25BrN2

Molecular Weight: 377.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  [Br-].c1ccc(CCCn2c3ccccc3c3cc[n+](Cc4ccccc4)cc32)cc1

Standard InChI:  InChI=1S/C27H25N2.BrH/c1-3-10-22(11-4-1)14-9-18-29-26-16-8-7-15-24(26)25-17-19-28(21-27(25)29)20-23-12-5-2-6-13-23;/h1-8,10-13,15-17,19,21H,9,14,18,20H2;1H/q+1;/p-1

Standard InChI Key:  ZFACVPNTUMNVHK-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: 377.51

Molecular Weight (Monoisotopic): 377.2012

AlogP: 5.76

#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: 2.34

CX LogD: 2.34

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.33

Np Likeness Score: -0.38

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