ID: ALA2164702

Max Phase: Preclinical

Molecular Formula: C29H29BrN2O

Molecular Weight: 421.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCn1c2cc(OCc3ccccc3)ccc2c2cc[n+](Cc3ccccc3)c(C)c21.[Br-]

Standard InChI:  InChI=1S/C29H29N2O.BrH/c1-3-17-31-28-19-25(32-21-24-12-8-5-9-13-24)14-15-26(28)27-16-18-30(22(2)29(27)31)20-23-10-6-4-7-11-23;/h4-16,18-19H,3,17,20-21H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  FWTWQWOYZONKGF-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: 421.56

Molecular Weight (Monoisotopic): 421.2274

AlogP: 6.43

#Rotatable Bonds: 7

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: 1.99

CX LogD: 1.99

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -0.26

References

1. Frédérick R, Bruyère C, Vancraeynest C, Reniers J, Meinguet C, Pochet L, Backlund A, Masereel B, Kiss R, Wouters J..  (2012)  Novel trisubstituted harmine derivatives with original in vitro anticancer activity.,  55  (14): [PMID:22770529] [10.1021/jm300542e]

2. Meinguet C, Bruyère C, Frédérick R, Mathieu V, Vancraeynest C, Pochet L, Laloy J, Mortier J, Wolber G, Kiss R, Masereel B, Wouters J..  (2015)  3D-QSAR, design, synthesis and characterization of trisubstituted harmine derivatives with in vitro antiproliferative properties.,  94  [PMID:25747498] [10.1016/j.ejmech.2015.02.044]

Source

Source(1):

• Scientific Literature