SID24809205

ID: ALA1325945

Chembl Id: CHEMBL1325945

PubChem CID: 3164059

Max Phase: Preclinical

Molecular Formula: C10H13N5O2

Molecular Weight: 235.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1

Standard InChI:  InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3

Standard InChI Key:  LKBYYUZEKINDPS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1325945

   1,6-Dimethyl-3-propylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

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: 235.25

Molecular Weight (Monoisotopic): 235.1069

AlogP: -0.67

#Rotatable Bonds: 2

Polar Surface Area: 82.67

Molecular Species: ┄

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.08

CX LogD: 0.08

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: -0.99

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Raoof A, Depledge P, Hamilton NM, Hamilton NS, Hitchin JR, Hopkins GV, Jordan AM, Maguire LA, McGonagle AE, Mould DP, Rushbrooke M, Small HF, Smith KM, Thomson GJ, Turlais F, Waddell ID, Waszkowycz B, Watson AJ, Ogilvie DJ..  (2013)  Toxoflavins and deazaflavins as the first reported selective small molecule inhibitors of tyrosyl-DNA phosphodiesterase II.,  56  (16): [PMID:23859074] [10.1021/jm400568p]

4. Rana P, Naven R, Narayanan A, Will Y, Jones LH.  (2013)  Chemical motifs that redox cycle and their associated toxicity,  4  (8): [10.1039/C3MD00149K]

5.  (2015)  Compounds and methods for treating tuberculosis infection, 

6. Li L, Wang L, You QD, Xu XL..  (2020)  Heat Shock Protein 90 Inhibitors: An Update on Achievements, Challenges, and Future Directions.,  63  (5): [PMID:31663736] [10.1021/acs.jmedchem.9b00940]

7. Cascioferro S, Parrino B, Spanò V, Carbone A, Montalbano A, Barraja P, Diana P, Cirrincione G..  (2017)  An overview on the recent developments of 1,2,4-triazine derivatives as anticancer compounds.,  142  [PMID:28851503] [10.1016/j.ejmech.2017.08.009]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• BindingDB Database