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

ID: ALA4864057

PubChem CID: 135976283

Max Phase: Preclinical

Molecular Formula: C10H7ClN4O

Molecular Weight: 234.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c3ccc(Cl)cc3[nH]c(=O)n2n1

Standard InChI:  InChI=1S/C10H7ClN4O/c1-5-12-9-7-3-2-6(11)4-8(7)13-10(16)15(9)14-5/h2-4H,1H3,(H,13,16)

Standard InChI Key:  GAVCGQQIXWKQAF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   10.7541  -12.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7530  -12.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4610  -13.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4593  -11.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1679  -12.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667  -12.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8768  -13.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5926  -12.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2992  -13.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8767  -11.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5901  -12.0746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1477  -11.5056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7787  -10.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9933  -10.9322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1422  -10.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450  -13.3657    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
  2 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4864057

   ---

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: 234.65

Molecular Weight (Monoisotopic): 234.0308

AlogP: 1.53

#Rotatable Bonds: ┄

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: 13.79

CX Basic pKa: ┄

CX LogP: 2.69

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.64

Np Likeness Score: -1.79

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