4-(4-fluoro-2-methoxyphenyl)-N-(3-(methylsulfonyl)phenyl)-1,3,5-triazin-2-amine

ID: ALA4756226

PubChem CID: 162656009

Max Phase: Preclinical

Molecular Formula: C17H15FN4O3S

Molecular Weight: 374.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(F)ccc1-c1ncnc(Nc2cccc(S(C)(=O)=O)c2)n1

Standard InChI:  InChI=1S/C17H15FN4O3S/c1-25-15-8-11(18)6-7-14(15)16-19-10-20-17(22-16)21-12-4-3-5-13(9-12)26(2,23)24/h3-10H,1-2H3,(H,19,20,21,22)

Standard InChI Key:  PPJCWIBZYANFBE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   12.0074   -8.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5987   -7.4280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1855   -8.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -6.1934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5954   -7.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110   -7.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0281   -7.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252   -6.1898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092   -5.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038   -4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0194   -4.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172   -3.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3004   -3.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   -3.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897   -4.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2968   -2.4805    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7353   -4.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4497   -4.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7439   -7.4329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4584   -7.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1709   -7.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8848   -7.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8840   -6.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1632   -5.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4521   -6.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3152   -7.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 22  2  1  0
  2 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4756226

   ---

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: 374.40

Molecular Weight (Monoisotopic): 374.0849

AlogP: 2.83

#Rotatable Bonds: 5

Polar Surface Area: 94.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.55

CX Basic pKa: 2.41

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -1.79

References

1. Wu T,Qin Z,Tian Y,Wang J,Xu C,Li Z,Bian J.  (2020)  Recent Developments in the Biology and Medicinal Chemistry of CDK9 Inhibitors: An Update.,  63  (22): [PMID:32866383] [10.1021/acs.jmedchem.0c00744]

Source

Source(1):

• Scientific Literature