(S)-2-((2-amino-5-(4-(((2-hydroxyethyl)amino)methyl)-2-methoxybenzyl)-6-methylpyrimidin-4-yl)amino)pentan-1-ol

ID: ALA5285042

Chembl Id: CHEMBL5285042

Max Phase: Preclinical

Molecular Formula: C21H33N5O3

Molecular Weight: 403.53

Names and Identifiers

Canonical SMILES:  CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CNCCO)cc1OC

Standard InChI:  InChI=1S/C21H33N5O3/c1-4-5-17(13-28)25-20-18(14(2)24-21(22)26-20)11-16-7-6-15(10-19(16)29-3)12-23-8-9-27/h6-7,10,17,23,27-28H,4-5,8-9,11-13H2,1-3H3,(H3,22,24,25,26)/t17-/m0/s1

Standard InChI Key:  ZLGRLNIJQGISLG-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA5285042

   ---

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: 403.53

Molecular Weight (Monoisotopic): 403.2583

AlogP: 1.62

#Rotatable Bonds: 12

Polar Surface Area: 125.55

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.78

CX LogP: 1.59

CX LogD: -1.06

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.34

Np Likeness Score: -0.38

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