(S)-((S)-3-bromo-4,5-dihydroisoxazol-5-yl)(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine

ID: ALA4869813

PubChem CID: 164624261

Max Phase: Preclinical

Molecular Formula: C12H11BrN4O2

Molecular Weight: 323.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N[C@H](c1nc(-c2ccccc2)no1)[C@@H]1CC(Br)=NO1

Standard InChI:  InChI=1S/C12H11BrN4O2/c13-9-6-8(18-16-9)10(14)12-15-11(17-19-12)7-4-2-1-3-5-7/h1-5,8,10H,6,14H2/t8-,10-/m0/s1

Standard InChI Key:  RCTRYRBPTHCKJJ-WPRPVWTQSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   22.2251   -4.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9328   -4.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5174   -4.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2251   -5.6956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4277   -3.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6284   -3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2198   -4.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7667   -4.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2960   -2.7435    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   21.3006   -5.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6774   -4.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2242   -4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8156   -3.4862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0163   -3.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0369   -4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3647   -5.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1766   -5.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6578   -4.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3213   -3.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5104   -3.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  3  8  1  0
  6  9  1  0
  3 10  1  6
  2 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  2  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4869813

   ---

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: 323.15

Molecular Weight (Monoisotopic): 322.0065

AlogP: 2.23

#Rotatable Bonds: 3

Polar Surface Area: 86.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.02

CX LogP: 2.51

CX LogD: 2.49

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.94

Np Likeness Score: -1.10

References

1. Galbiati A, Zana A, Coser C, Tamborini L, Basilico N, Parapini S, Taramelli D, Conti P..  (2021)  Development of Potent 3-Br-isoxazoline-Based Antimalarial and Antileishmanial Compounds.,  12  (11.0): [PMID:34795860] [10.1021/acsmedchemlett.1c00354]

Source

Source(1):

• Scientific Literature