N1-[[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N4,N4-dimethyl-benzene-1,4-diamine

ID: ALA4465352

PubChem CID: 155531380

Max Phase: Preclinical

Molecular Formula: C18H19FN4

Molecular Weight: 310.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(NCc2c[nH]nc2-c2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C18H19FN4/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/h3-10,12,20H,11H2,1-2H3,(H,21,22)

Standard InChI Key:  JCZIUZBVBPQRJX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   11.6742  -14.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0076  -13.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2595  -13.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0846  -13.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3407  -13.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4993  -12.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3247  -12.4006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7353  -11.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3249  -10.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7347  -10.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5604  -10.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9741  -10.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5656  -11.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9751   -9.5431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5604   -8.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8004   -9.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8490  -12.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0236  -12.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6115  -11.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264  -10.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8459  -10.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2621  -11.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6117  -10.2589    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  8 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 17  3  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 17 22  1  0
 20 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4465352

   ---

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: 310.38

Molecular Weight (Monoisotopic): 310.1594

AlogP: 3.89

#Rotatable Bonds: 5

Polar Surface Area: 43.95

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.64

CX LogP: 3.76

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: -1.98

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