SID4254860

ID: ALA1604288

PubChem CID: 1259713

Max Phase: Preclinical

Molecular Formula: C21H27N5O

Molecular Weight: 365.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ncccn3)CC2)c1

Standard InChI:  InChI=1S/C21H27N5O/c1-16(2)17-7-5-8-18(15-17)21(3,4)24-20(27)26-13-11-25(12-14-26)19-22-9-6-10-23-19/h5-10,15H,1,11-14H2,2-4H3,(H,24,27)

Standard InChI Key:  JURKGGZWCSPDHK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.4559    0.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -0.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    0.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -2.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   -3.7240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -3.7240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   -1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994    3.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   -2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    3.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704    3.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138    3.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   -4.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -4.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283    3.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138    4.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0
  2  9  1  0
  2 12  1  0
  2 13  1  0
  3  7  1  0
  3  9  1  0
  4 10  1  0
  4 15  1  0
  4 16  1  0
  5 10  2  0
  5 23  1  0
  6 10  1  0
  6 24  2  0
  7  8  1  0
  7 18  1  0
  7 19  1  0
  8 11  2  0
  8 17  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 20  2  0
 14 22  1  0
 17 21  2  0
 20 21  1  0
 22 26  2  0
 22 27  1  0
 23 25  2  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604288

   N-[1-(3-isopropenylphenyl)-1-methylethyl]-4-(2-pyrimidinyl)-1-piperazinecarboxamide

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: 365.48

Molecular Weight (Monoisotopic): 365.2216

AlogP: 3.28

#Rotatable Bonds: 4

Polar Surface Area: 61.36

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.20

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.90

Np Likeness Score: -1.45

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays