6-(2,3-dimethylphenyl)-N4-methylpyridine-2,4-diamine

ID: ALA4517777

PubChem CID: 155541155

Max Phase: Preclinical

Molecular Formula: C14H17N3

Molecular Weight: 227.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1cc(N)nc(-c2cccc(C)c2C)c1

Standard InChI:  InChI=1S/C14H17N3/c1-9-5-4-6-12(10(9)2)13-7-11(16-3)8-14(15)17-13/h4-8H,1-3H3,(H3,15,16,17)

Standard InChI Key:  FAXYHKSXLZWVLG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   27.3580  -13.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3568  -14.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0649  -14.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7745  -14.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7717  -13.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0631  -12.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0666  -15.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3571  -15.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3566  -16.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0647  -16.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7749  -16.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7719  -15.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6502  -12.8276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4779  -12.8211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1871  -13.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6499  -15.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6486  -16.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3  7  1  0
  1 13  1  0
  5 14  1  0
 14 15  1  0
  8 16  1  0
  9 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4517777

   ---

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: 227.31

Molecular Weight (Monoisotopic): 227.1422

AlogP: 2.99

#Rotatable Bonds: 2

Polar Surface Area: 50.94

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.28

CX LogP: 3.05

CX LogD: 1.43

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.83

Np Likeness Score: -0.23

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