ID: ALA2314901

Max Phase: Preclinical

Molecular Formula: C32H35BrN2O

Molecular Weight: 463.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCOc1ccc2c3cc[n+](Cc4ccccc4)c(C)c3n(CCCc3ccccc3)c2c1.[Br-]

Standard InChI:  InChI=1S/C32H35N2O.BrH/c1-3-4-22-35-28-17-18-29-30-19-21-33(24-27-14-9-6-10-15-27)25(2)32(30)34(31(29)23-28)20-11-16-26-12-7-5-8-13-26;/h5-10,12-15,17-19,21,23H,3-4,11,16,20,22,24H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  HOEKCISVNMURTE-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: 463.65

Molecular Weight (Monoisotopic): 463.2744

AlogP: 7.25

#Rotatable Bonds: 10

Polar Surface Area: 18.04

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.16

Np Likeness Score: -0.22

References

1. Cao R, Fan W, Guo L, Ma Q, Zhang G, Li J, Chen X, Ren Z, Qiu L..  (2013)  Synthesis and structure-activity relationships of harmine derivatives as potential antitumor agents.,  60  [PMID:23291116] [10.1016/j.ejmech.2012.11.045]

Source

Source(1):

• Scientific Literature