(S)-2-((4-((2-amino-4-((1-hydroxyhexan-3-yl)amino)-6-methylpyrimidin-5-yl)methyl)-3-methoxybenzyl)(methyl)amino)acetamide

ID: ALA5285351

Chembl Id: CHEMBL5285351

Max Phase: Preclinical

Molecular Formula: C23H36N6O3

Molecular Weight: 444.58

Names and Identifiers

Canonical SMILES:  CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN(C)CC(N)=O)cc1OC

Standard InChI:  InChI=1S/C23H36N6O3/c1-5-6-18(9-10-30)27-22-19(15(2)26-23(25)28-22)12-17-8-7-16(11-20(17)32-4)13-29(3)14-21(24)31/h7-8,11,18,30H,5-6,9-10,12-14H2,1-4H3,(H2,24,31)(H3,25,26,27,28)/t18-/m0/s1

Standard InChI Key:  IWTRETGULSEMEN-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA5285351

   ---

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: 444.58

Molecular Weight (Monoisotopic): 444.2849

AlogP: 1.85

#Rotatable Bonds: 13

Polar Surface Area: 139.62

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.72

CX LogP: 1.40

CX LogD: 0.77

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -0.79

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