SID842227

ID: ALA1604479

PubChem CID: 644482

Max Phase: Preclinical

Molecular Formula: C19H25N5O5S2

Molecular Weight: 467.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC1CCCO1

Standard InChI:  InChI=1S/C19H25N5O5S2/c20-17(25)13-30-19-22-21-18(24(19)12-15-2-1-9-29-15)14-3-5-16(6-4-14)31(26,27)23-7-10-28-11-8-23/h3-6,15H,1-2,7-13H2,(H2,20,25)

Standard InChI Key:  ICAVFGNNONZNJW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.1398    2.3908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -1.7803    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918    1.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    3.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445   -2.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791    4.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923   -3.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -0.6378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    2.9428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196    0.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -0.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -3.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710    1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119   -1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119   -1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813    3.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    2.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    3.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793   -2.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362   -2.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -3.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244   -3.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  9  1  0
  1 15  1  0
  2 16  1  0
  2 28  1  0
  5 22  1  0
  5 29  1  0
  6 25  1  0
  6 26  1  0
  7 31  2  0
  8 13  1  0
  8 16  1  0
  8 21  1  0
  9 23  1  0
  9 24  1  0
 10 11  1  0
 10 13  2  0
 11 16  2  0
 12 31  1  0
 13 14  1  0
 14 17  2  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 17 19  1  0
 18 20  2  0
 21 22  1  0
 22 27  1  0
 23 25  1  0
 24 26  1  0
 27 30  1  0
 28 31  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604479

   2-[5-[4-(Morpholine-4-sulfonyl)-phenyl]-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide

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: 467.57

Molecular Weight (Monoisotopic): 467.1297

AlogP: 0.72

#Rotatable Bonds: 8

Polar Surface Area: 129.64

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.21

CX LogP: 0.07

CX LogD: 0.07

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: -2.35

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays