SID26670894

ID: ALA1976457

PubChem CID: 1415078

Max Phase: Preclinical

Molecular Formula: C20H24N4O2S

Molecular Weight: 384.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCN1C(=O)/C(=C/Nc2ccc(CN3CCCCC3)cc2)C(=O)NC1=S

Standard InChI:  InChI=1S/C20H24N4O2S/c1-2-10-24-19(26)17(18(25)22-20(24)27)13-21-16-8-6-15(7-9-16)14-23-11-4-3-5-12-23/h2,6-9,13,21H,1,3-5,10-12,14H2,(H,22,25,27)/b17-13+

Standard InChI Key:  RVHZJMDEEQGTMT-GHRIWEEISA-N

Molfile:  

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.5068    0.5008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    0.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -1.9742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    0.5008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923   -0.7367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -1.9742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235   -3.2117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366   -0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    1.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -2.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4945   -3.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -3.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800   -1.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    1.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800   -3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4945   -2.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090   -3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379   -3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235   -2.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3524   -3.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379   -1.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3524   -2.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0
  2  9  2  0
  3 10  2  0
  4  9  1  0
  4 11  1  0
  4 13  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 14  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8  9  1  0
  8 10  1  0
  8 12  2  0
 13 18  1  0
 14 16  2  0
 14 17  1  0
 15 19  2  0
 15 20  1  0
 15 21  1  0
 16 19  1  0
 17 20  2  0
 18 24  2  0
 22 25  1  0
 23 26  1  0
 25 27  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1976457

   1-Allyl-5-[1-(4-piperidin-1-ylmethyl-phenylamino)-meth-(E)-ylidene]-2-thioxo-dihydro-pyrimidine-4,6-dio ne

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: 384.51

Molecular Weight (Monoisotopic): 384.1620

AlogP: 2.40

#Rotatable Bonds: 6

Polar Surface Area: 64.68

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.64

CX Basic pKa: 9.25

CX LogP: 0.97

CX LogD: 0.70

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.34

Np Likeness Score: -1.72

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays