3-fluoro-N-(4-(3-(6-hydroxybenzo[d]thiazol-2-yl)ureido)phenyl)benzenesulfonamide

ID: ALA5179350

Chembl Id: CHEMBL5179350

PubChem CID: 168275521

Max Phase: Preclinical

Molecular Formula: C20H15FN4O4S2

Molecular Weight: 458.50

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1)Nc1nc2ccc(O)cc2s1

Standard InChI:  InChI=1S/C20H15FN4O4S2/c21-12-2-1-3-16(10-12)31(28,29)25-14-6-4-13(5-7-14)22-19(27)24-20-23-17-9-8-15(26)11-18(17)30-20/h1-11,25-26H,(H2,22,23,24,27)

Standard InChI Key:  LOKRCIGUPSXJKK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5179350

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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

Calculated Properties

Molecular Weight: 458.50

Molecular Weight (Monoisotopic): 458.0519

AlogP: 4.59

#Rotatable Bonds: 5

Polar Surface Area: 120.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.13

CX Basic pKa:

CX LogP: 4.27

CX LogD: 3.77

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -2.26

References

1. AlNajjar YT, Gabr M, ElHady AK, Salah M, Wilms G, Abadi AH, Becker W, Abdel-Halim M, Engel M..  (2022)  Discovery of novel 6-hydroxybenzothiazole urea derivatives as dual Dyrk1A/α-synuclein aggregation inhibitors with neuroprotective effects.,  227  [PMID:34710745] [10.1016/j.ejmech.2021.113911]

Source

Source(1):

• Scientific Literature