SID7965003

ID: ALA1602728

PubChem CID: 5307359

Max Phase: Preclinical

Molecular Formula: C20H23N5O4

Molecular Weight: 397.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(Cn2nnc(C(=O)Nc3ccc(OC)cc3OC)c2N)cc1

Standard InChI:  InChI=1S/C20H23N5O4/c1-4-29-14-7-5-13(6-8-14)12-25-19(21)18(23-24-25)20(26)22-16-10-9-15(27-2)11-17(16)28-3/h5-11H,4,12,21H2,1-3H3,(H,22,26)

Standard InChI Key:  CUOQDQZXYZXURY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -4.9449   -0.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177   -3.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7285   -4.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    3.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270    0.9797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -0.2898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595    0.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7888   -1.7109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    0.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944    0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2738   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270    1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -3.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0942   -2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231   -3.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2436   -3.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792   -2.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822   -3.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5490   -4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0
  2 15  1  0
  2 26  1  0
  3 19  1  0
  3 27  1  0
  4 23  1  0
  4 28  1  0
  5  7  1  0
  5 11  1  0
  5 14  1  0
  6  7  2  0
  6 10  1  0
  8 12  1  0
  8 13  1  0
  9 11  1  0
 10 11  2  0
 10 12  1  0
 13 15  1  0
 13 17  2  0
 14 16  1  0
 15 18  2  0
 16 21  2  0
 16 22  1  0
 17 20  1  0
 18 19  1  0
 19 20  2  0
 21 24  1  0
 22 25  2  0
 23 24  2  0
 23 25  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1602728

   5-amino-N-(2,4-dimethoxyphenyl)-1-[(4-ethoxyphenyl)methyl]triazole-4-carboxamide

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: 397.44

Molecular Weight (Monoisotopic): 397.1750

AlogP: 2.58

#Rotatable Bonds: 8

Polar Surface Area: 113.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.35

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -1.94

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays