N5-butyl-6-(3-(dimethylamino)propoxy)-1,2,4-triazine-3,5-diamine

ID: ALA5272274

Chembl Id: CHEMBL5272274

Max Phase: Preclinical

Molecular Formula: C12H24N6O

Molecular Weight: 268.36

Names and Identifiers

Canonical SMILES:  CCCCNc1nc(N)nnc1OCCCN(C)C

Standard InChI:  InChI=1S/C12H24N6O/c1-4-5-7-14-10-11(16-17-12(13)15-10)19-9-6-8-18(2)3/h4-9H2,1-3H3,(H3,13,14,15,17)

Standard InChI Key:  HSUKFCRBRJMOJN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272274

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 268.36

Molecular Weight (Monoisotopic): 268.2012

AlogP: 1.00

#Rotatable Bonds: 9

Polar Surface Area: 89.19

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.26

CX LogP: 0.83

CX LogD: -1.03

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: -1.27

References

1. Kaushik D, Kaur A, Petrovsky N, Salunke DB..  (2021)  Structural evolution of toll-like receptor 7/8 agonists from imidazoquinolines to imidazoles.,  12  (7.0): [PMID:34355178] [10.1039/D1MD00031D]

Source

Source(1):

• Scientific Literature