SID49820054

ID: ALA3211181

PubChem CID: 9675745

Max Phase: Preclinical

Molecular Formula: C19H17N9O3

Molecular Weight: 419.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2c(C(=O)N/N=C(\C)c3ccncc3)nnn2-c2nonc2N)c1

Standard InChI:  InChI=1S/C19H17N9O3/c1-11(12-6-8-21-9-7-12)22-24-19(29)15-16(13-4-3-5-14(10-13)30-2)28(27-23-15)18-17(20)25-31-26-18/h3-10H,1-2H3,(H2,20,25)(H,24,29)/b22-11+

Standard InChI Key:  LADZMIJKHDNJPA-SSDVNMTOSA-N

Molfile:  

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.5793   -6.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615    1.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -2.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -3.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530   -1.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -5.4373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -5.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6819    1.0556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173   -2.7005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9881    2.5249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3252    7.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -3.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2568    0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452   -3.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4132    2.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7193    4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1431    4.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5985    5.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3085    2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4460    6.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9015    6.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1  8  1  0
  2 17  2  0
  3 21  1  0
  3 28  1  0
  4  5  1  0
  4 13  1  0
  4 15  1  0
  5  6  2  0
  6 14  1  0
  7 15  2  0
  8 18  2  0
  9 11  1  0
  9 17  1  0
 10 18  1  0
 11 24  2  0
 12 30  2  0
 12 31  1  0
 13 14  2  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  2  0
 16 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 25 27  1  0
 26 30  1  0
 27 31  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3211181

   1-(4-aminofurazan-3-yl)-5-(3-methoxyphenyl)-N-[1-(4-pyridyl)ethylideneamino]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: 419.41

Molecular Weight (Monoisotopic): 419.1454

AlogP: 1.46

#Rotatable Bonds: 6

Polar Surface Area: 159.23

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.37

CX Basic pKa: 4.17

CX LogP: 1.04

CX LogD: 1.04

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -2.08

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays