ID: ALA2402404

Max Phase: Preclinical

Molecular Formula: C21H21IN2

Molecular Weight: 301.41

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H21N2.HI/c1-22-15-13-19-18-11-5-6-12-20(18)23(21(19)16-22)14-7-10-17-8-3-2-4-9-17;/h2-6,8-9,11-13,15-16H,7,10,14H2,1H3;1H/q+1;/p-1

Standard InChI Key:  OMBUWGPSYIMRFU-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: 301.41

Molecular Weight (Monoisotopic): 301.1699

AlogP: 4.25

#Rotatable Bonds: 4

Polar Surface Area: 8.81

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.61

CX LogD: 0.61

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.50

Np Likeness Score: -0.23

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