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

ID: ALA5179796

Chembl Id: CHEMBL5179796

PubChem CID: 168273307

Max Phase: Preclinical

Molecular Formula: C22H18N4O3S

Molecular Weight: 418.48

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccc1)Nc1ccc(NC(=O)Nc2nc3ccc(O)cc3s2)cc1

Standard InChI:  InChI=1S/C22H18N4O3S/c27-17-10-11-18-19(13-17)30-22(25-18)26-21(29)24-16-8-6-15(7-9-16)23-20(28)12-14-4-2-1-3-5-14/h1-11,13,27H,12H2,(H,23,28)(H2,24,25,26,29)

Standard InChI Key:  HCNOPAFXBMHAAV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5179796

   ---

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: 418.48

Molecular Weight (Monoisotopic): 418.1100

AlogP: 4.83

#Rotatable Bonds: 5

Polar Surface Area: 103.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.29

CX Basic pKa:

CX LogP: 4.71

CX LogD: 4.37

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: -1.68

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