ID: ALA5290220

Max Phase: Preclinical

Molecular Formula: C16H14N2O3S

Molecular Weight: 314.37

Representations

Canonical SMILES:  COc1ccc2nc(C(=O)Nc3ccc(CO)cc3)sc2c1

Standard InChI:  InChI=1S/C16H14N2O3S/c1-21-12-6-7-13-14(8-12)22-16(18-13)15(20)17-11-4-2-10(9-19)3-5-11/h2-8,19H,9H2,1H3,(H,17,20)

Standard InChI Key:  UNSXISUMFIZGPQ-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: 314.37

Molecular Weight (Monoisotopic): 314.0725

AlogP: 3.05

#Rotatable Bonds: 4

Polar Surface Area: 71.45

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.59

CX Basic pKa:

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -1.59

References

1. Wongso H, Ono M, Yamasaki T, Kumata K, Higuchi M, Zhang MR, Fulham MJ, Katsifis A, Keller PA..  (2023)  Synthesis and structure-activity relationship (SAR) studies of 1,2,3-triazole, amide, and ester-based benzothiazole derivatives as potential molecular probes for tau protein.,  14  (5): [PMID:37252097] [10.1039/d2md00358a]

Source

Source(1):

• Scientific Literature