2-(5-(4-(5-(4-hydroxy-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl)phenyl)-1,3,4-thiadiazol-2-yl)-4-methoxyphenol

ID: ALA4455150

PubChem CID: 155524682

Max Phase: Preclinical

Molecular Formula: C24H18N4O5S

Molecular Weight: 474.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(O)c(-c2nnc(-c3ccc(-c4nnc(-c5ccc(O)cc5OC)o4)cc3)s2)c1

Standard InChI:  InChI=1S/C24H18N4O5S/c1-31-16-8-10-19(30)18(12-16)24-28-27-23(34-24)14-5-3-13(4-6-14)21-25-26-22(33-21)17-9-7-15(29)11-20(17)32-2/h3-12,29-30H,1-2H3

Standard InChI Key:  YONQVVNSRAXTHV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   21.8445   -4.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3010   -4.7144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1281   -1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3520   -1.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4455150

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 474.50

Molecular Weight (Monoisotopic): 474.0998

AlogP: 5.02

#Rotatable Bonds: 6

Polar Surface Area: 123.62

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.26

CX Basic pKa: ┄

CX LogP: 3.91

CX LogD: 3.85

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -0.44

References

1. Taha M, Imran S, Alomari M, Rahim F, Wadood A, Mosaddik A, Uddin N, Gollapalli M, Alqahtani MA, Bamarouf YA..  (2019)  Synthesis of oxadiazole-coupled-thiadiazole derivatives as a potent β-glucuronidase inhibitors and their molecular docking study.,  27  (14): [PMID:31196753] [10.1016/j.bmc.2019.05.049]

Source

Source(1):

• Scientific Literature