5-((naphthalen-1-yloxy)methyl)-1,3,4-oxadiazol-2-amine

ID: ALA4559947

Cas Number: 21521-02-8

PubChem CID: 11746771

Max Phase: Preclinical

Molecular Formula: C13H11N3O2

Molecular Weight: 241.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nnc(COc2cccc3ccccc23)o1

Standard InChI:  InChI=1S/C13H11N3O2/c14-13-16-15-12(18-13)8-17-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H2,14,16)

Standard InChI Key:  MDUYSEODVOQXIS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.2475  -16.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401  -15.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175  -15.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101  -16.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406  -17.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243  -17.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127  -17.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205  -18.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399  -18.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437  -17.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650  -17.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777  -18.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990  -18.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814  -19.1721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5628  -18.9196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5628  -18.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815  -17.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281  -17.6137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4559947

   5-[(1-Naphthyloxy)methyl]-1,3,4-oxadiazol-2-amine

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: 241.25

Molecular Weight (Monoisotopic): 241.0851

AlogP: 2.38

#Rotatable Bonds: 3

Polar Surface Area: 74.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.51

CX Basic pKa: ┄

CX LogP: 1.44

CX LogD: 1.44

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -1.22

References

1. Makar S, Saha T, Singh SK..  (2019)  Naphthalene, a versatile platform in medicinal chemistry: Sky-high perspective.,  161  [PMID:30366253] [10.1016/j.ejmech.2018.10.018]

Source

Source(1):

• Scientific Literature