2-isopropyl-9-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one

ID: ALA4866110

PubChem CID: 164624110

Max Phase: Preclinical

Molecular Formula: C13H14N4O2

Molecular Weight: 258.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2[nH]c(=O)n3nc(C(C)C)nc3c2c1

Standard InChI:  InChI=1S/C13H14N4O2/c1-7(2)11-15-12-9-6-8(19-3)4-5-10(9)14-13(18)17(12)16-11/h4-7H,1-3H3,(H,14,18)

Standard InChI Key:  TZMSKTBAJWFWNO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   24.1883   -5.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1871   -6.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8952   -6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8934   -5.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6020   -5.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6008   -6.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3109   -6.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0267   -6.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7333   -6.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3108   -5.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0243   -5.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5818   -4.9763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2129   -4.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4274   -4.4030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5764   -3.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3919   -3.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1243   -2.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4805   -5.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4803   -4.3832    0.0000 C   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
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8 11  1  0
  8  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
  1 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4866110

   ---

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: 258.28

Molecular Weight (Monoisotopic): 258.1117

AlogP: 1.70

#Rotatable Bonds: 2

Polar Surface Area: 72.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.98

CX Basic pKa: ┄

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: -1.04

References

1. Rietz TA, Teuscher KB, Mills JJ, Gogliotti RD, Lepovitz LT, Scaggs WR, Yoshida K, Luong K, Lee T, Fesik SW..  (2021)  Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3).,  64  (19.0): [PMID:34597046] [10.1021/acs.jmedchem.1c01336]

Source

Source(1):

• Scientific Literature