ID: ALA2402398

Max Phase: Preclinical

Molecular Formula: C26H31BrN2

Molecular Weight: 371.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCn1c2ccccc2c2cc[n+](Cc3ccccc3)cc21.[Br-]

Standard InChI:  InChI=1S/C26H31N2.BrH/c1-2-3-4-5-6-12-18-28-25-16-11-10-15-23(25)24-17-19-27(21-26(24)28)20-22-13-8-7-9-14-22;/h7-11,13-17,19,21H,2-6,12,18,20H2,1H3;1H/q+1;/p-1

Standard InChI Key:  CCPRNHYLDJZGCR-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: 6.49

#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: 2.98

CX LogD: 2.98

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.23

Np Likeness Score: -0.31

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