5-Cyclopropyl-3-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1,2,4-oxadiazole

ID: ALA4476259

PubChem CID: 151074609

Max Phase: Preclinical

Molecular Formula: C14H14N4O

Molecular Weight: 254.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1cc(-c2noc(C3CC3)n2)ccc1C1=NCCN1

Standard InChI:  InChI=1S/C14H14N4O/c1-3-10(4-2-9(1)12-15-7-8-16-12)13-17-14(19-18-13)11-5-6-11/h1-4,11H,5-8H2,(H,15,16)

Standard InChI Key:  MIVTVPJEPMUPEN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
   24.2020  -12.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0234  -12.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2777  -11.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6148  -10.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9519  -11.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9850  -11.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7007  -11.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4075  -11.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3992  -10.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6781   -9.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9743  -10.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1040   -9.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8586  -10.1197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3980   -9.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9809   -8.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1796   -8.9786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2154   -9.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9243   -9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9234   -9.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
  9 12  1  0
 14 17  1  0
 18 17  1  0
 19 18  1  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476259

   ---

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: 254.29

Molecular Weight (Monoisotopic): 254.1168

AlogP: 1.96

#Rotatable Bonds: 3

Polar Surface Area: 63.31

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.81

CX LogP: 2.49

CX LogD: 1.10

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.91

Np Likeness Score: -1.50

References

1. Shetnev A, Osipyan A, Baykov S, Sapegin A, Chirkova Z, Korsakov M, Petzer A, Engelbrecht I, Petzer JP..  (2019)  Novel monoamine oxidase inhibitors based on the privileged 2-imidazoline molecular framework.,  29  (1): [PMID:30455149] [10.1016/j.bmcl.2018.11.018]

Source

Source(1):

• Scientific Literature