ID: ALA2402405

Max Phase: Preclinical

Molecular Formula: C22H23IN2

Molecular Weight: 315.44

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H23N2.HI/c1-2-23-16-14-20-19-12-6-7-13-21(19)24(22(20)17-23)15-8-11-18-9-4-3-5-10-18;/h3-7,9-10,12-14,16-17H,2,8,11,15H2,1H3;1H/q+1;/p-1

Standard InChI Key:  HTGSOZVHNYKXRI-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: 315.44

Molecular Weight (Monoisotopic): 315.1856

AlogP: 4.73

#Rotatable Bonds: 5

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: 0.97

CX LogD: 0.97

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.47

Np Likeness Score: -0.33

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