SID7965021

ID: ALA1482283

PubChem CID: 3760783

Max Phase: Preclinical

Molecular Formula: C17H15ClFN5

Molecular Weight: 343.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc2n(n1)C(c1ccccc1Cl)CC(c1ccc(F)cc1)N2

Standard InChI:  InChI=1S/C17H15ClFN5/c18-13-4-2-1-3-12(13)15-9-14(10-5-7-11(19)8-6-10)21-17-22-16(20)23-24(15)17/h1-8,14-15H,9H2,(H3,20,21,22,23)

Standard InChI Key:  WREIZMMTOKDYQW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -2.5934    1.0560    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4079   -2.6565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789   -0.1815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   -1.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636    0.0734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636   -1.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -0.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645    0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789   -1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    1.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    1.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789   -1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    2.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    2.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645    2.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0
  2 24  1  0
  3  5  1  0
  3  8  1  0
  3  9  1  0
  4  9  1  0
  4 10  1  0
  5 13  2  0
  6  9  2  0
  6 13  1  0
  7 13  1  0
  8 11  1  0
  8 12  1  0
 10 12  1  0
 10 14  1  0
 11 15  1  0
 11 16  2  0
 14 17  2  0
 14 18  1  0
 15 19  2  0
 16 20  1  0
 17 22  1  0
 18 23  2  0
 19 21  1  0
 20 21  2  0
 22 24  2  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1482283

   7-(2-Chlorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 343.79

Molecular Weight (Monoisotopic): 343.1000

AlogP: 3.80

#Rotatable Bonds: 2

Polar Surface Area: 68.76

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.20

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -1.43

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays