7-(4-((5-Fluoro-4-((4-fluorophenyl)amino)pyrimidin-2-yl)-amino)-1H-pyrazol-1-yl)-N-hydroxyheptanamide

ID: ALA4538220

PubChem CID: 141728855

Max Phase: Preclinical

Molecular Formula: C20H23F2N7O2

Molecular Weight: 431.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCn1cc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)cn1)NO

Standard InChI:  InChI=1S/C20H23F2N7O2/c21-14-6-8-15(9-7-14)25-19-17(22)12-23-20(27-19)26-16-11-24-29(13-16)10-4-2-1-3-5-18(30)28-31/h6-9,11-13,31H,1-5,10H2,(H,28,30)(H2,23,25,26,27)

Standard InChI Key:  CCGTZVGZDKFRHE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   19.9712   -9.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6836   -9.6749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3948   -9.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1040   -9.6732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8147   -9.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8139   -8.4419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0964   -8.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3886   -8.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5228   -9.6720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2342   -9.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9806   -9.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5309   -8.9878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1173   -8.2764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3141   -8.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3482   -8.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7593   -9.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5806   -9.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9959  -10.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8172  -10.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9721   -8.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2605   -8.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5483   -8.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5522   -9.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2645   -9.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2283  -11.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8394   -8.0386    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.0496  -11.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4648  -11.8137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4598  -10.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2861  -11.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6741   -8.0379    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
 19 25  1  0
 22 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
  8 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4538220

   ---

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: 431.45

Molecular Weight (Monoisotopic): 431.1881

AlogP: 3.89

#Rotatable Bonds: 11

Polar Surface Area: 116.99

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.90

CX Basic pKa: 1.91

CX LogP: 3.44

CX LogD: 3.43

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.21

Np Likeness Score: -1.64

References

1. Liang X, Zang J, Li X, Tang S, Huang M, Geng M, Chou CJ, Li C, Cao Y, Xu W, Liu H, Zhang Y..  (2019)  Discovery of Novel Janus Kinase (JAK) and Histone Deacetylase (HDAC) Dual Inhibitors for the Treatment of Hematological Malignancies.,  62  (8): [PMID:30901208] [10.1021/acs.jmedchem.8b01597]

Source

Source(1):

• Scientific Literature