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

ID: ALA5271443

Chembl Id: CHEMBL5271443

Max Phase: Preclinical

Molecular Formula: C23H36N6O2

Molecular Weight: 428.58

Names and Identifiers

Canonical SMILES:  CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CNC2CN(C)C2)cc1OC

Standard InChI:  InChI=1S/C23H36N6O2/c1-5-6-18(14-30)27-22-20(15(2)26-23(24)28-22)10-17-8-7-16(9-21(17)31-4)11-25-19-12-29(3)13-19/h7-9,18-19,25,30H,5-6,10-14H2,1-4H3,(H3,24,26,27,28)/t18-/m0/s1

Standard InChI Key:  QKWSLFSPUHKZDG-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA5271443

   ---

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: 428.58

Molecular Weight (Monoisotopic): 428.2900

AlogP: 1.94

#Rotatable Bonds: 11

Polar Surface Area: 108.56

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.58

CX LogP: 2.19

CX LogD: 0.08

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -0.39

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