N4-(2,3-dimethylphenyl)-N6-methylpyrimidine-2,4,6-triamine

ID: ALA4578510

PubChem CID: 80761829

Max Phase: Preclinical

Molecular Formula: C13H17N5

Molecular Weight: 243.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1cc(Nc2cccc(C)c2C)nc(N)n1

Standard InChI:  InChI=1S/C13H17N5/c1-8-5-4-6-10(9(8)2)16-12-7-11(15-3)17-13(14)18-12/h4-7H,1-3H3,(H4,14,15,16,17,18)

Standard InChI Key:  JDEFXJIIKYRHNP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   11.2453  -27.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2441  -27.8487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9522  -28.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6618  -27.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6590  -27.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9504  -26.6203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3652  -26.6143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0744  -27.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5375  -26.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9520  -29.0749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2442  -29.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5400  -29.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8327  -29.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8320  -30.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5446  -30.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2490  -30.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9587  -30.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5473  -31.5231    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
  5  7  1  0
  7  8  1  0
  1  9  1  0
  3 10  1  0
 10 11  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
 16 17  1  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4578510

   4-N-(2,3-dimethylphenyl)-6-N-methylpyrimidine-2,4,6-triamine

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: 243.31

Molecular Weight (Monoisotopic): 243.1484

AlogP: 2.46

#Rotatable Bonds: 3

Polar Surface Area: 75.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.42

CX LogP: 3.03

CX LogD: 2.99

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -1.22

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