SID4253506

ID: ALA1604240

Cas Number: 4128-93-2

PubChem CID: 265617

Max Phase: Preclinical

Molecular Formula: C9H14N10

Molecular Weight: 262.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(N)nc(CCCc2nc(N)nc(N)n2)n1

Standard InChI:  InChI=1S/C9H14N10/c10-6-14-4(15-7(11)18-6)2-1-3-5-16-8(12)19-9(13)17-5/h1-3H2,(H4,10,11,14,15,18)(H4,12,13,16,17,19)

Standard InChI Key:  FKMPMGPMZGQACL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.3384   -1.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760    2.2579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -1.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    1.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -2.6921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    2.2579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -2.6921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    3.4954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -2.6921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    1.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760    1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -2.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -2.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0
  1 13  1  0
  2 12  2  0
  2 14  1  0
  3 11  1  0
  3 15  2  0
  4 12  1  0
  4 16  2  0
  5 13  2  0
  5 15  1  0
  6 14  2  0
  6 16  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 17 19  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604240

   6-[3-(4,6-Diamino-1,3,5-triazin-2-yl)propyl]-1,3,5-triazine-2,4-diamine

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: 262.28

Molecular Weight (Monoisotopic): 262.1403

AlogP: -1.44

#Rotatable Bonds: 4

Polar Surface Area: 181.42

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.25

CX LogP: 0.41

CX LogD: -0.07

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.51

Np Likeness Score: -0.58

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays