ID: ALA2402407

Max Phase: Preclinical

Molecular Formula: C26H31BrN2

Molecular Weight: 371.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC[n+]1ccc2c3ccccc3n(CCCc3ccccc3)c2c1.[Br-]

Standard InChI:  InChI=1S/C26H31N2.BrH/c1-2-3-4-10-18-27-20-17-24-23-15-8-9-16-25(23)28(26(24)21-27)19-11-14-22-12-6-5-7-13-22;/h5-9,12-13,15-17,20-21H,2-4,10-11,14,18-19H2,1H3;1H/q+1;/p-1

Standard InChI Key:  VJLXKTICTBVVDH-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: 371.55

Molecular Weight (Monoisotopic): 371.2482

AlogP: 6.30

#Rotatable Bonds: 9

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: 2.82

CX LogD: 2.82

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.24

Np Likeness Score: -0.16

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