5-(2,3-Dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine

ID: ALA4475123

PubChem CID: 155537615

Max Phase: Preclinical

Molecular Formula: C12H9Cl2N5

Molecular Weight: 294.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc2c(N)ccc(-c3cccc(Cl)c3Cl)n2n1

Standard InChI:  InChI=1S/C12H9Cl2N5/c13-7-3-1-2-6(10(7)14)9-5-4-8(15)11-17-12(16)18-19(9)11/h1-5H,15H2,(H2,16,18)

Standard InChI Key:  GXNVBZVGEQCMRG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   25.7908  -12.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5004  -12.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4976  -11.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7890  -11.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0827  -12.2519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0794  -11.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2975  -11.1803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8175  -11.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3029  -12.5088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9969  -11.8410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7925  -13.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0830  -13.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0825  -14.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7906  -15.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5008  -14.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4978  -13.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2045  -13.4715    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   27.2098  -15.1032    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.7883  -10.2063    0.0000 N   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
  4 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475123

   ---

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: 294.15

Molecular Weight (Monoisotopic): 293.0235

AlogP: 2.87

#Rotatable Bonds: 1

Polar Surface Area: 82.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.00

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: -1.35

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