6-(2-(2H-tetrazol-5-yl)ethyl)benzo[d]isoxazol-3-ol

ID: ALA3260852

PubChem CID: 90656495

Max Phase: Preclinical

Molecular Formula: C10H9N5O2

Molecular Weight: 231.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1noc2cc(CCc3nn[nH]n3)ccc12

Standard InChI:  InChI=1S/C10H9N5O2/c16-10-7-3-1-6(5-8(7)17-13-10)2-4-9-11-14-15-12-9/h1,3,5H,2,4H2,(H,13,16)(H,11,12,14,15)

Standard InChI Key:  UYGMCOJDLBGYEQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   10.7826  -22.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4973  -23.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2136  -22.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2107  -21.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7838  -21.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4953  -21.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3182  -20.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4972  -20.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1670  -21.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8658  -20.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4971  -24.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2113  -24.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2111  -25.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5467  -25.7714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8013  -26.5560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6263  -26.5562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8811  -25.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  6  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3260852

   6-[2-(2h-Tetrazol-5-yl)ethyl]-1,2-benzoxazol-3-one

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: 231.22

Molecular Weight (Monoisotopic): 231.0756

AlogP: 0.83

#Rotatable Bonds: 3

Polar Surface Area: 100.72

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.61

CX Basic pKa: ┄

CX LogP: 2.24

CX LogD: -0.44

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: -0.93

References

1. Guo W, Wisniewski JA, Ji H..  (2014)  Hot spot-based design of small-molecule inhibitors for protein-protein interactions.,  24  (11): [PMID:24751445] [10.1016/j.bmcl.2014.03.095]

Source

Source(1):

• Scientific Literature