ID: ALA2402408

Max Phase: Preclinical

Molecular Formula: C28H35IN2

Molecular Weight: 399.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC[n+]1ccc2c3ccccc3n(CCCc3ccccc3)c2c1.[I-]

Standard InChI:  InChI=1S/C28H35N2.HI/c1-2-3-4-5-6-12-20-29-22-19-26-25-17-10-11-18-27(25)30(28(26)23-29)21-13-16-24-14-8-7-9-15-24;/h7-11,14-15,17-19,22-23H,2-6,12-13,16,20-21H2,1H3;1H/q+1;/p-1

Standard InChI Key:  PJDMOHSABHAXEJ-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: 399.60

Molecular Weight (Monoisotopic): 399.2795

AlogP: 7.08

#Rotatable Bonds: 11

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: 3.71

CX LogD: 3.71

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.19

Np Likeness Score: -0.15

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