5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

ID: ALA4570428

PubChem CID: 82556507

Max Phase: Preclinical

Molecular Formula: C12H8Cl2N4

Molecular Weight: 279.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc2cccc(-c3cccc(Cl)c3Cl)n2n1

Standard InChI:  InChI=1S/C12H8Cl2N4/c13-8-4-1-3-7(11(8)14)9-5-2-6-10-16-12(15)17-18(9)10/h1-6H,(H2,15,17)

Standard InChI Key:  JFVBFJXXXHHBSP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   11.6261  -12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3358  -11.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3330  -10.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6243  -10.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9181  -11.7567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9147  -10.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1328  -10.6850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6529  -11.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382  -12.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8323  -11.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6278  -12.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9184  -13.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9178  -14.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6260  -14.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3361  -14.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3332  -13.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0399  -12.9762    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0452  -14.6079    0.0000 Cl  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
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 11  1  0
 16 17  1  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4570428

   5-(2,3-Dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

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: 279.13

Molecular Weight (Monoisotopic): 278.0126

AlogP: 3.29

#Rotatable Bonds: 1

Polar Surface Area: 56.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.67

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.74

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