SID24830576

ID: ALA3212946

PubChem CID: 6899264

Max Phase: Preclinical

Molecular Formula: C15H21FN4O

Molecular Weight: 292.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(CCC(=O)N/N=C/c2ccccc2F)CC1

Standard InChI:  InChI=1S/C15H21FN4O/c1-19-8-10-20(11-9-19)7-6-15(21)18-17-12-13-4-2-3-5-14(13)16/h2-5,12H,6-11H2,1H3,(H,18,21)/b17-12+

Standard InChI Key:  ZJDVPJQSXIAYBI-SFQUDFHCSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
  -11.6994   -0.4659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024    2.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8003    1.4887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    0.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4003    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6994    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0990    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4004    2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9984    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6995    3.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9985    2.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  2 15  2  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 13  1  0
  4 14  1  0
  4 21  1  0
  5  6  1  0
  5 12  2  0
  6 15  1  0
  7  8  1  0
  7 12  1  0
  7 16  2  0
  8 18  2  0
  9 13  1  0
 10 14  1  0
 11 17  1  0
 15 17  1  0
 16 19  1  0
 18 20  1  0
 19 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3212946

   N-[(E)-(2-fluorophenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 292.36

Molecular Weight (Monoisotopic): 292.1699

AlogP: 0.91

#Rotatable Bonds: 5

Polar Surface Area: 47.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.83

CX Basic pKa: 8.20

CX LogP: 1.23

CX LogD: 0.36

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.65

Np Likeness Score: -2.37

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays