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

ID: ALA5279190

Chembl Id: CHEMBL5279190

Max Phase: Preclinical

Molecular Formula: C21H33N5O2

Molecular Weight: 387.53

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H33N5O2/c1-5-6-17(9-10-27)25-20-18(14(2)24-21(22)26-20)12-16-8-7-15(13-23-3)11-19(16)28-4/h7-8,11,17,23,27H,5-6,9-10,12-13H2,1-4H3,(H3,22,24,25,26)/t17-/m0/s1

Standard InChI Key:  NKLIQPGAAQEIJG-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA5279190

   ---

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: 387.53

Molecular Weight (Monoisotopic): 387.2634

AlogP: 2.65

#Rotatable Bonds: 11

Polar Surface Area: 105.32

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.26

CX LogP: 2.34

CX LogD: 0.03

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -0.14

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