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

ID: ALA4860976

PubChem CID: 164612559

Max Phase: Preclinical

Molecular Formula: C15H10ClN5O

Molecular Weight: 311.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c3cc(-c4ccncc4)c(Cl)cc3[nH]c(=O)n2n1

Standard InChI:  InChI=1S/C15H10ClN5O/c1-8-18-14-11-6-10(9-2-4-17-5-3-9)12(16)7-13(11)19-15(22)21(14)20-8/h2-7H,1H3,(H,19,22)

Standard InChI Key:  XLIPFYOTLZZFIS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   11.4558  -18.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4546  -19.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1627  -19.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609  -18.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8695  -18.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8683  -19.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5784  -19.8384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2942  -19.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0008  -19.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5783  -18.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2918  -18.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8493  -17.9730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4804  -17.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6949  -17.3996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8439  -16.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7500  -18.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7512  -17.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0442  -16.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3356  -17.3794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3384  -18.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0460  -18.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466  -19.8331    0.0000 Cl  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
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1 16  1  0
  2 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4860976

   ---

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: 311.73

Molecular Weight (Monoisotopic): 311.0574

AlogP: 2.59

#Rotatable Bonds: 1

Polar Surface Area: 75.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.76

CX Basic pKa: 4.70

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.59

Np Likeness Score: -1.27

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