SID3717334

ID: ALA1604942

Cas Number: 746605-80-1

PubChem CID: 2049748

Max Phase: Preclinical

Molecular Formula: C18H23N5O2S

Molecular Weight: 373.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)n(N)c1=O

Standard InChI:  InChI=1S/C18H23N5O2S/c1-13-17(25)23(19)18(21-20-13)26-12-16(24)22-9-7-15(8-10-22)11-14-5-3-2-4-6-14/h2-6,15H,7-12,19H2,1H3

Standard InChI Key:  IOCMGRLPYALMNE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.3787    3.8403    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366    3.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    4.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077    3.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932    2.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077    2.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353    3.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077    4.6653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932    3.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222    3.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222    2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    3.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    3.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791    3.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353    2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    3.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791    2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366    2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081    2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081    1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 13  1  0
  2 10  2  0
  3 12  2  0
  4  8  1  0
  4  9  1  0
  4 10  1  0
  5  6  1  0
  5  9  2  0
  6 11  2  0
  7 12  1  0
  7 15  1  0
  7 16  1  0
 10 11  1  0
 11 19  1  0
 12 13  1  0
 14 17  1  0
 14 18  1  0
 14 20  1  0
 15 17  1  0
 16 18  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604942

   4-Amino-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one

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: 373.48

Molecular Weight (Monoisotopic): 373.1572

AlogP: 1.23

#Rotatable Bonds: 5

Polar Surface Area: 94.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.80

CX LogP: 1.68

CX LogD: 1.68

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -1.86

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays