3-Phenyl-N-(2-(pyridin-4-yl)ethyl)-1,2,4-oxadiazole-5-carboxamide

ID: ALA4521955

PubChem CID: 155542937

Max Phase: Preclinical

Molecular Formula: C16H14N4O2

Molecular Weight: 294.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCc1ccncc1)c1nc(-c2ccccc2)no1

Standard InChI:  InChI=1S/C16H14N4O2/c21-15(18-11-8-12-6-9-17-10-7-12)16-19-14(20-22-16)13-4-2-1-3-5-13/h1-7,9-10H,8,11H2,(H,18,21)

Standard InChI Key:  QNTFKFLLTUOSKJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   23.1125  -18.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8243  -18.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5362  -18.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2439  -18.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9557  -18.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6675  -18.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8243  -17.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3761  -18.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0874  -18.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0899  -17.2600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3752  -16.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6667  -17.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3617  -18.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8110  -18.7588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2196  -19.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0228  -19.3019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8866  -20.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0725  -20.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7383  -21.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2171  -21.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0340  -21.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3645  -20.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  2  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  1  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 15 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4521955

   ---

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: 294.31

Molecular Weight (Monoisotopic): 294.1117

AlogP: 2.10

#Rotatable Bonds: 5

Polar Surface Area: 80.91

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.29

CX Basic pKa: 5.05

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -1.68

References

1. Liu M, Liang Y, Zhu Z, Wang J, Cheng X, Cheng J, Xu B, Li R, Liu X, Wang Y..  (2019)  Discovery of Novel Aryl Carboxamide Derivatives as Hypoxia-Inducible Factor 1α Signaling Inhibitors with Potent Activities of Anticancer Metastasis.,  62  (20): [PMID:31556611] [10.1021/acs.jmedchem.9b01313]

Source

Source(1):

• Scientific Literature