3-methoxy-4-(5-(4-(5-(pyridin-3-yl)-1,3,4-thiadiazol-2-yl)phenyl)-1,3,4-oxadiazol-2-yl)phenol

ID: ALA4542197

PubChem CID: 155551525

Max Phase: Preclinical

Molecular Formula: C22H15N5O3S

Molecular Weight: 429.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(O)ccc1-c1nnc(-c2ccc(-c3nnc(-c4cccnc4)s3)cc2)o1

Standard InChI:  InChI=1S/C22H15N5O3S/c1-29-18-11-16(28)8-9-17(18)20-25-24-19(30-20)13-4-6-14(7-5-13)21-26-27-22(31-21)15-3-2-10-23-12-15/h2-12,28H,1H3

Standard InChI Key:  ZJEMAQLDOPAUAZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   30.1457   -3.9664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3974   -3.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8538   -4.2191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.2329   -2.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.6810   -1.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4542197

   ---

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: 429.46

Molecular Weight (Monoisotopic): 429.0896

AlogP: 4.70

#Rotatable Bonds: 5

Polar Surface Area: 107.05

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.53

CX Basic pKa: 3.87

CX LogP: 3.15

CX LogD: 3.12

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -0.78

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