(E)-N1-[[3-(4-Fluorophenyl)-1H-pyrazol-4-yl]methylene]-N4,N4-dimethylbenzene-1,4-diamine

ID: ALA4472534

PubChem CID: 155535370

Max Phase: Preclinical

Molecular Formula: C18H17FN4

Molecular Weight: 308.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(/N=C/c2c[nH]nc2-c2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C18H17FN4/c1-23(2)17-9-7-16(8-10-17)20-11-14-12-21-22-18(14)13-3-5-15(19)6-4-13/h3-12H,1-2H3,(H,21,22)/b20-11+

Standard InChI Key:  LPIAZFVJRVLOKG-RGVLZGJSSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.9648   -2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637   -3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -3.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814   -3.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3786   -2.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6739   -4.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127   -4.9985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650   -5.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822   -5.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   -4.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.2503    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121   -4.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193   -5.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965   -5.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1005   -5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8771   -5.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0478   -4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4357   -3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6614   -4.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8247   -4.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4326   -4.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -3.4858    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  1  0
 10 11  2  0
 11  7  1  0
  3  7  1  0
  6 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4472534

   ---

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: 308.36

Molecular Weight (Monoisotopic): 308.1437

AlogP: 4.03

#Rotatable Bonds: 4

Polar Surface Area: 44.28

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.23

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -1.94

References

1. Jumppanen M, Kinnunen SM, Välimäki MJ, Talman V, Auno S, Bruun T, Boije Af Gennäs G, Xhaard H, Aumüller IB, Ruskoaho H, Yli-Kauhaluoma J..  (2019)  Synthesis, Identification, and Structure-Activity Relationship Analysis of GATA4 and NKX2-5 Protein-Protein Interaction Modulators.,  62  (17): [PMID:31431011] [10.1021/acs.jmedchem.9b01086]

Source

Source(1):

• Scientific Literature