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

ID: ALA4860123

PubChem CID: 135976277

Max Phase: Preclinical

Molecular Formula: C10H7BrN4O

Molecular Weight: 279.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c3cc(Br)ccc3[nH]c(=O)n2n1

Standard InChI:  InChI=1S/C10H7BrN4O/c1-5-12-9-7-4-6(11)2-3-8(7)13-10(16)15(9)14-5/h2-4H,1H3,(H,13,16)

Standard InChI Key:  XXAHBMLWTZGSMK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   32.2776   -5.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2765   -6.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9845   -6.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9827   -4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6914   -5.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6902   -6.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4003   -6.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1161   -6.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8227   -6.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4002   -4.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1136   -5.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.6712   -4.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3022   -3.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5168   -4.0852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.6657   -3.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5698   -4.8826    0.0000 Br  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
M  END

Alternative Forms

1. Parent:

   

   ALA4860123

   ---

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: 279.10

Molecular Weight (Monoisotopic): 277.9803

AlogP: 1.64

#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: 13.95

CX Basic pKa: ┄

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.68

Np Likeness Score: -1.51

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