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

ID: ALA4876694

PubChem CID: 135926901

Max Phase: Preclinical

Molecular Formula: C12H12N4O

Molecular Weight: 228.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1nc2c3ccccc3[nH]c(=O)n2n1

Standard InChI:  InChI=1S/C12H12N4O/c1-7(2)10-14-11-8-5-3-4-6-9(8)13-12(17)16(11)15-10/h3-7H,1-2H3,(H,13,17)

Standard InChI Key:  YHVWWFFZNOCKSI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    9.5820   -4.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5809   -5.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2889   -6.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2871   -4.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9957   -4.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9946   -5.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7047   -6.1897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205   -5.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270   -6.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7046   -4.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4180   -4.8932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9755   -4.3242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6066   -3.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8212   -3.7509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9701   -2.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7857   -2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5180   -2.2055    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
M  END

Alternative Forms

1. Parent:

   

   ALA4876694

   ---

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: 228.25

Molecular Weight (Monoisotopic): 228.1011

AlogP: 1.69

#Rotatable Bonds: 1

Polar Surface Area: 63.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: -1.19

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