ID: ALA3219756

Max Phase: Preclinical

Molecular Formula: C28H48Br2N4

Molecular Weight: 440.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1cc[n+](CCCCCCCCCCCCCC[n+]2ccc(N(C)C)cc2)cc1.[Br-].[Br-]

Standard InChI:  InChI=1S/C28H48N4.2BrH/c1-29(2)27-17-23-31(24-18-27)21-15-13-11-9-7-5-6-8-10-12-14-16-22-32-25-19-28(20-26-32)30(3)4;;/h17-20,23-26H,5-16,21-22H2,1-4H3;2*1H/q+2;;/p-2

Standard InChI Key:  SSSUAXIHCRYGNN-UHFFFAOYSA-L

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: 440.72

Molecular Weight (Monoisotopic): 440.3868

AlogP: 5.78

#Rotatable Bonds: 17

Polar Surface Area: 14.24

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.43

CX LogP: -1.31

CX LogD: -1.31

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.23

Np Likeness Score: -0.22

References

1. Trousil S, Carroll L, Kalusa A, Aberg O, Kaliszczak M, Aboagye EO..  (2013)  Design of symmetrical and nonsymmetrical N,N-dimethylaminopyridine derivatives as highly potent choline kinase alpha inhibitors.,  4  (4): [PMID:24976941] [10.1039/c3md00068k]

Source

Source(1):

• Scientific Literature