SID26754632

ID: ALA1888237

Cas Number: 5915-41-3

PubChem CID: 22206

Product Number: T114843, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H16ClN5

Molecular Weight: 229.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNc1nc(Cl)nc(NC(C)(C)C)n1

Standard InChI:  InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)

Standard InChI Key:  FZXISNSWEXTPMF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.9053   -0.6600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -0.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    1.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  2  7  1  0
  2  8  2  0
  3  7  2  0
  3  9  1  0
  4  7  1  0
  4 10  1  0
  5  8  1  0
  5  9  2  0
  6  8  1  0
  6 14  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1888237

   Terbuthylazine

Molecule Features

Natural Product: Yes

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: 229.72

Molecular Weight (Monoisotopic): 229.1094

AlogP: 2.17

#Rotatable Bonds: 3

Polar Surface Area: 62.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.18

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.83

Np Likeness Score: -1.17

References

1. PubChem BioAssay data set, 

2. Cañero AI, Cox L, Redondo-Gómez S, Mateos-Naranjo E, Hermosín MC, Cornejo J..  (2011)  Effect of the herbicides terbuthylazine and glyphosate on photosystem II photochemistry of young olive (Olea europaea) plants.,  59  (10): [PMID:21517077] [10.1021/jf200875u]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays