3-(3-Hydroxy-benzo[4,5]imidazo[1,2-b][1,2,4]triazin-2-yl)-propionic acid

ID: ALA3622454

PubChem CID: 135414700

Max Phase: Preclinical

Molecular Formula: C12H10N4O3

Molecular Weight: 258.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCc1nn2c(nc1O)nc1ccccc12

Standard InChI:  InChI=1S/C12H10N4O3/c17-10(18)6-5-8-11(19)14-12-13-7-3-1-2-4-9(7)16(12)15-8/h1-4H,5-6H2,(H,17,18)(H,13,14,19)

Standard InChI Key:  YMJDPKOMZVLGKO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -3.7006    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    0.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -1.3190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    1.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737   -1.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312    3.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    3.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3293    5.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  9  2  0
  8  5  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3622454

   ---

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: 258.24

Molecular Weight (Monoisotopic): 258.0753

AlogP: 1.00

#Rotatable Bonds: 3

Polar Surface Area: 100.61

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.71

CX Basic pKa: ┄

CX LogP: 1.35

CX LogD: -1.97

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: -1.23

References

1. Pala N, Stevaert A, Dallocchio R, Dessì A, Rogolino D, Carcelli M, Sanna V, Sechi M, Naesens L..  (2015)  Virtual Screening and Biological Validation of Novel Influenza Virus PA Endonuclease Inhibitors.,  6  (8): [PMID:26288686] [10.1021/acsmedchemlett.5b00109]

Source

Source(1):

• Scientific Literature