ID: ALA466339

Max Phase: Preclinical

Molecular Formula: C30H46N4OS2

Molecular Weight: 542.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCCC1CCSS1)NCCCCCCCC/N=c1/c2ccccc2nc2n1CCCCCC2

Standard InChI:  InChI=1S/C30H46N4OS2/c35-29(19-11-8-15-25-20-24-36-37-25)31-21-12-4-1-2-5-13-22-32-30-26-16-9-10-17-27(26)33-28-18-7-3-6-14-23-34(28)30/h9-10,16-17,25H,1-8,11-15,18-24H2,(H,31,35)/b32-30-

Standard InChI Key:  IJVNXTLLQREAOE-GCUVURNUSA-N

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: 542.86

Molecular Weight (Monoisotopic): 542.3113

AlogP: 7.22

#Rotatable Bonds: 14

Polar Surface Area: 59.28

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.16

CX LogP: 6.66

CX LogD: 4.98

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.20

Np Likeness Score: -0.46

References

1. Decker M, Kraus B, Heilmann J..  (2008)  Design, synthesis and pharmacological evaluation of hybrid molecules out of quinazolinimines and lipoic acid lead to highly potent and selective butyrylcholinesterase inhibitors with antioxidant properties.,  16  (8): [PMID:18343673] [10.1016/j.bmc.2008.02.083]

Source

Source(1):

• Scientific Literature