ID: ALA5278856

Max Phase: Preclinical

Molecular Formula: C19H21N2OS+

Molecular Weight: 325.46

Representations

Canonical SMILES:  COc1ccc2c(c1)sc(-c1ccc(N3CCCC3)cc1)[n+]2C

Standard InChI:  InChI=1S/C19H21N2OS/c1-20-17-10-9-16(22-2)13-18(17)23-19(20)14-5-7-15(8-6-14)21-11-3-4-12-21/h5-10,13H,3-4,11-12H2,1-2H3/q+1

Standard InChI Key:  HIDQWQZDCZLYCB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 325.46

Molecular Weight (Monoisotopic): 325.1369

AlogP: 4.00

#Rotatable Bonds: 3

Polar Surface Area: 16.35

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.52

CX LogP: 0.11

CX LogD: 0.11

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -0.85

References

1. 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