(S)-3-((2-amino-5-(2-methoxy-4-((4-methylpiperazin-1-yl)methyl)benzyl)-6-methylpyrimidin-4-yl)amino)hexan-1-ol

ID: ALA5285492

Chembl Id: CHEMBL5285492

Max Phase: Preclinical

Molecular Formula: C25H40N6O2

Molecular Weight: 456.64

Names and Identifiers

Canonical SMILES:  CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCN(C)CC2)cc1OC

Standard InChI:  InChI=1S/C25H40N6O2/c1-5-6-21(9-14-32)28-24-22(18(2)27-25(26)29-24)16-20-8-7-19(15-23(20)33-4)17-31-12-10-30(3)11-13-31/h7-8,15,21,32H,5-6,9-14,16-17H2,1-4H3,(H3,26,27,28,29)/t21-/m0/s1

Standard InChI Key:  UIDIXJDVWRUNFL-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA5285492

   ---

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: 456.64

Molecular Weight (Monoisotopic): 456.3213

AlogP: 2.68

#Rotatable Bonds: 11

Polar Surface Area: 99.77

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.47

CX LogP: 2.57

CX LogD: 0.79

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -0.70

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