SID26666676

ID: ALA1600146

Cas Number: 60045-59-2

PubChem CID: 678138

Max Phase: Preclinical

Molecular Formula: C15H17N3O2S

Molecular Weight: 303.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1

Standard InChI:  InChI=1S/C15H17N3O2S/c1-3-18(4-2)11-7-5-10(6-8-11)9-12-13(19)16-15(21)17-14(12)20/h5-9H,3-4H2,1-2H3,(H2,16,17,19,20,21)

Standard InChI Key:  UWGKOXLKMHPSTG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.3946    3.0691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236    0.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343    0.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091    1.8316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    1.8316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632   -1.8809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -0.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    2.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343   -1.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488   -0.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632   -2.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922   -1.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777   -3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0
  2  8  2  0
  3  9  2  0
  4  8  1  0
  4 12  1  0
  5  9  1  0
  5 12  1  0
  6 13  1  0
  6 18  1  0
  6 19  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
 10 11  1  0
 11 14  2  0
 11 15  1  0
 13 16  2  0
 13 17  1  0
 14 16  1  0
 15 17  2  0
 18 20  1  0
 19 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1600146

   5-(4-(Diethylamino)benzylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

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: 303.39

Molecular Weight (Monoisotopic): 303.1041

AlogP: 1.45

#Rotatable Bonds: 4

Polar Surface Area: 61.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.44

CX Basic pKa: 5.37

CX LogP: 2.49

CX LogD: 2.21

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.50

Np Likeness Score: -1.24

References

1. PubChem BioAssay data set, 

2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Diversity Set V,  [10.6019/CHEMBL4296182]

3.  (2018)  INHIBITORS OF SARM1 NADase ACTIVITY AND USES THEREOF, 

Source

Source(3):

• PubChem BioAssays
• Patent Bioactivity Data
• CO-ADD antimicrobial screening data