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

ID: ALA4552301

PubChem CID: 155554484

Max Phase: Preclinical

Molecular Formula: C24H18N4O3S

Molecular Weight: 442.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(O)ccc1-c1nnc(-c2ccc(-c3nnc(-c4ccc(C)cc4)s3)cc2)o1

Standard InChI:  InChI=1S/C24H18N4O3S/c1-14-3-5-16(6-4-14)23-27-28-24(32-23)17-9-7-15(8-10-17)21-25-26-22(31-21)19-12-11-18(29)13-20(19)30-2/h3-13,29H,1-2H3

Standard InChI Key:  UUXOMDQHBCIBIU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   34.0883  -24.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7964  -24.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.3803  -24.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7922  -22.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0832  -21.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2072  -23.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.2318  -22.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   38.2283  -21.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5578  -20.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.9327  -20.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3996  -19.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1980  -18.9153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2792  -18.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.5309  -17.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9874  -18.3549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   38.3665  -16.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9785  -16.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8145  -15.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0384  -15.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4260  -15.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5931  -16.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8729  -14.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  3  4  2  0
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  5  6  2  0
  6  1  1  0
  2  7  1  0
  6  8  1  0
  8  9  1  0
 10 11  2  0
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 12 13  2  0
 13 14  1  0
 14 10  1  0
  5 10  1  0
 15 16  2  0
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 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 13 15  1  0
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 24 25  1  0
 25 21  1  0
 18 21  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4552301

   ---

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: 442.50

Molecular Weight (Monoisotopic): 442.1100

AlogP: 5.61

#Rotatable Bonds: 5

Polar Surface Area: 94.16

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.53

CX Basic pKa: 0.08

CX LogP: 4.88

CX LogD: 4.85

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -0.59

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