7-Methyl-5-(piperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

ID: ALA4531128

PubChem CID: 155546253

Max Phase: Preclinical

Molecular Formula: C12H17N5

Molecular Weight: 231.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(N2CCCCC2)n2nc(N)nc2c1

Standard InChI:  InChI=1S/C12H17N5/c1-9-7-10-14-12(13)15-17(10)11(8-9)16-5-3-2-4-6-16/h7-8H,2-6H2,1H3,(H2,13,15)

Standard InChI Key:  HAANDGKOJWWMLF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   32.5883  -12.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2980  -12.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2952  -11.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5865  -10.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8803  -12.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8769  -11.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0950  -11.0317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6151  -11.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1004  -12.3602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7945  -11.6924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.0013  -10.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5881  -13.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8791  -13.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8769  -14.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5827  -14.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2923  -14.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2961  -13.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
  3 11  1  0
  1 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4531128

   ---

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: 231.30

Molecular Weight (Monoisotopic): 231.1484

AlogP: 1.61

#Rotatable Bonds: 1

Polar Surface Area: 59.45

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.80

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.81

Np Likeness Score: -1.73

References

1. Farand J, Kropf JE, Blomgren P, Xu J, Schmitt AC, Newby ZE, Wang T, Murakami E, Barauskas O, Sudhamsu J, Feng JY, Niedziela-Majka A, Schultz BE, Schwartz K, Viatchenko-Karpinski S, Kornyeyev D, Kashishian A, Fan P, Chen X, Lansdon EB, Ports MO, Currie KS, Watkins WJ, Notte GT..  (2020)  Discovery of Potent and Selective MTH1 Inhibitors for Oncology: Enabling Rapid Target (In)Validation.,  11  (3): [PMID:32184970] [10.1021/acsmedchemlett.9b00420]

Source

Source(1):

• Scientific Literature