2-(2,4-Difluorophenyl)-1-(4-(5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)piperidin-1-yl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol

ID: ALA3736355

PubChem CID: 127036141

Max Phase: Preclinical

Molecular Formula: C25H26F2N6O3

Molecular Weight: 496.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nnc(C3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)cc1

Standard InChI:  InChI=1S/C25H26F2N6O3/c1-35-20-5-2-17(3-6-20)23-30-31-24(36-23)18-8-10-32(11-9-18)13-25(34,14-33-16-28-15-29-33)21-7-4-19(26)12-22(21)27/h2-7,12,15-16,18,34H,8-11,13-14H2,1H3

Standard InChI Key:  PXTDYZSTXCLAOP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6337   -3.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8977   -0.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1923   -4.2068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8692    1.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  2  0
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  2 26  1  0
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 27 28  2  0
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 30 31  1  0
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 30 33  1  0
 28 34  1  0
 23 35  1  0
 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3736355

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 496.52

Molecular Weight (Monoisotopic): 496.2034

AlogP: 3.38

#Rotatable Bonds: 8

Polar Surface Area: 102.33

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.85

CX Basic pKa: 7.89

CX LogP: 2.28

CX LogD: 1.67

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.26

References

1. He X, Jiang Y, Zhang Y, Wu S, Dong G, Liu N, Liu Y, Yao J, Miao Z, Wang Y, Zhang W, Sheng C.  (2015)  Discovery of highly potent triazoleantifungal agents with piperidine-oxadiazole side chains,  6  (4): [10.1039/C4MD00505H]

Source

Source(1):

• Scientific Literature