(2-(4,6-diamino-1,3,5-triazin-2-yloxy)ethoxy)methylphosphonic acid

ID: ALA4206022

Chembl Id: CHEMBL4206022

PubChem CID: 145977385

Max Phase: Preclinical

Molecular Formula: C6H12N5O5P

Molecular Weight: 265.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(N)nc(OCCOCP(=O)(O)O)n1

Standard InChI:  InChI=1S/C6H12N5O5P/c7-4-9-5(8)11-6(10-4)16-2-1-15-3-17(12,13)14/h1-3H2,(H2,12,13,14)(H4,7,8,9,10,11)

Standard InChI Key:  RFAIDJLMBYLNIS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4206022

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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: 265.17

Molecular Weight (Monoisotopic): 265.0576

AlogP: -1.43

#Rotatable Bonds: 6

Polar Surface Area: 166.70

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.36

CX Basic pKa: 6.28

CX LogP: -4.21

CX LogD: -3.80

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.35

Np Likeness Score: -0.54

References

1. de Castro S, Camarasa MJ..  (2018)  Polypharmacology in HIV inhibition: can a drug with simultaneous action against two relevant targets be an alternative to combination therapy?,  150  [PMID:29529501] [10.1016/j.ejmech.2018.03.007]

Source

Source(1):

• Scientific Literature