ID: ALA1160030

Max Phase: Preclinical

Molecular Formula: C16H13NO3S

Molecular Weight: 299.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(O)c1ccc2cc(Nc3ccccc3)ccc2c1

Standard InChI:  InChI=1S/C16H13NO3S/c18-21(19,20)16-9-7-12-10-15(8-6-13(12)11-16)17-14-4-2-1-3-5-14/h1-11,17H,(H,18,19,20)

Standard InChI Key:  DTFZXNJFEIZTJR-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: 299.35

Molecular Weight (Monoisotopic): 299.0616

AlogP: 3.83

#Rotatable Bonds: 3

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -1.85

CX Basic pKa: 0.51

CX LogP: 2.03

CX LogD: 1.21

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: -0.95

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. 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