ID: ALA398231

Max Phase: Preclinical

Molecular Formula: C32H24N2O6S2

Molecular Weight: 596.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(O)c1cccc2c(-c3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)ccc(Nc3ccccc3)c12

Standard InChI:  InChI=1S/C32H24N2O6S2/c35-41(36,37)29-15-7-13-25-23(17-19-27(31(25)29)33-21-9-3-1-4-10-21)24-18-20-28(34-22-11-5-2-6-12-22)32-26(24)14-8-16-30(32)42(38,39)40/h1-20,33-34H,(H,35,36,37)(H,38,39,40)

Standard InChI Key:  SBYQPEKNMQWJQO-UHFFFAOYSA-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: 596.69

Molecular Weight (Monoisotopic): 596.1076

AlogP: 7.64

#Rotatable Bonds: 7

Polar Surface Area: 132.80

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.43

CX Basic pKa: 0.13

CX LogP: 3.90

CX LogD: 2.09

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.14

Np Likeness Score: -0.33

References

1. Mautner HG, Merrill RE, Currier SF, Harvey G..  (1981)  Interaction of aromatic dyes with the coenzyme A binding site of choline acetyltransferase.,  24  (12): [PMID:7310833] [10.1021/jm00144a035]

2. Wigle TJ, Singleton SF..  (2007)  Directed molecular screening for RecA ATPase inhibitors.,  17  (12): [PMID:17499507] [10.1016/j.bmcl.2007.04.013]

3. Reinke AA, Seh HY, Gestwicki JE..  (2009)  A chemical screening approach reveals that indole fluorescence is quenched by pre-fibrillar but not fibrillar amyloid-beta.,  19  (17): [PMID:19640715] [10.1016/j.bmcl.2009.07.082]

4. Haque R, Maity D..  (2023)  Small molecule-based fluorescent probes for the detection of α-Synuclein aggregation states.,  86  [PMID:36966976] [10.1016/j.bmcl.2023.129257]

Source

Source(1):

• Scientific Literature