SID4265780

ID: ALA1596496

PubChem CID: 752713

Max Phase: Preclinical

Molecular Formula: C21H17N3O

Molecular Weight: 327.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(C(Cc2nc(-c3ccncc3)no2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C21H17N3O/c1-3-7-16(8-4-1)19(17-9-5-2-6-10-17)15-20-23-21(24-25-20)18-11-13-22-14-12-18/h1-14,19H,15H2

Standard InChI Key:  JYPYYFFRWXFBTB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.9626   -2.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   -2.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -3.0483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -5.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -0.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952   -1.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -3.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952   -0.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -3.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807    0.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -0.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773   -3.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -4.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662    0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -1.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952    0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -0.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -5.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662    1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -2.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952    1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373   -0.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807    1.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373   -1.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  1  6  1  0
  2  6  2  0
  2  7  1  0
  3  7  2  0
  4 18  2  0
  4 19  1  0
  5  8  1  0
  5 10  1  0
  5 11  1  0
  6  8  1  0
  7  9  1  0
  9 12  2  0
  9 13  1  0
 10 14  2  0
 10 16  1  0
 11 15  2  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 14 20  1  0
 15 21  1  0
 16 22  2  0
 17 23  2  0
 20 24  2  0
 21 25  2  0
 22 24  1  0
 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1596496

   4-[5-(2,2-Diphenylethyl)-1,2,4-oxadiazol-3-yl]pyridine

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: 327.39

Molecular Weight (Monoisotopic): 327.1372

AlogP: 4.51

#Rotatable Bonds: 5

Polar Surface Area: 51.81

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.67

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -1.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays