ID: ALA2402409

Max Phase: Preclinical

Molecular Formula: C30H39IN2

Molecular Weight: 427.66

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C30H39N2.HI/c1-2-3-4-5-6-7-8-14-22-31-24-21-28-27-19-12-13-20-29(27)32(30(28)25-31)23-15-18-26-16-10-9-11-17-26;/h9-13,16-17,19-21,24-25H,2-8,14-15,18,22-23H2,1H3;1H/q+1;/p-1

Standard InChI Key:  YIAGKTGOORQCMO-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: 427.66

Molecular Weight (Monoisotopic): 427.3108

AlogP: 7.86

#Rotatable Bonds: 13

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: 4.60

CX LogD: 4.60

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.15

Np Likeness Score: -0.14

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