8-chloro-2-methyl-9-o-tolyl-[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one

ID: ALA4859588

PubChem CID: 164614246

Max Phase: Preclinical

Molecular Formula: C17H13ClN4O

Molecular Weight: 324.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c3cc(-c4ccccc4C)c(Cl)cc3[nH]c(=O)n2n1

Standard InChI:  InChI=1S/C17H13ClN4O/c1-9-5-3-4-6-11(9)12-7-13-15(8-14(12)18)20-17(23)22-16(13)19-10(2)21-22/h3-8H,1-2H3,(H,20,23)

Standard InChI Key:  LLPUURQILYNSHM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.3829  -18.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818  -19.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898  -19.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880  -17.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7966  -18.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955  -19.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056  -19.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214  -19.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279  -19.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055  -17.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189  -18.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764  -17.6923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4075  -16.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221  -17.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710  -16.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772  -17.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737  -19.5524    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6792  -17.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743  -16.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669  -17.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689  -17.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743  -18.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864  -16.6903    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
  1 16  1  0
  2 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 18 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4859588

   ---

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: 324.77

Molecular Weight (Monoisotopic): 324.0778

AlogP: 3.51

#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: 13.77

CX Basic pKa: ┄

CX LogP: 4.85

CX LogD: 4.85

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -1.23

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