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

ID: ALA5276429

Chembl Id: CHEMBL5276429

Max Phase: Preclinical

Molecular Formula: C24H38N6O2

Molecular Weight: 442.61

Names and Identifiers

Canonical SMILES:  CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCNCC2)cc1OC

Standard InChI:  InChI=1S/C24H38N6O2/c1-4-5-20(8-13-31)28-23-21(17(2)27-24(25)29-23)15-19-7-6-18(14-22(19)32-3)16-30-11-9-26-10-12-30/h6-7,14,20,26,31H,4-5,8-13,15-16H2,1-3H3,(H3,25,27,28,29)/t20-/m0/s1

Standard InChI Key:  IWHUJDNCOIXZID-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA5276429

   ---

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: 442.61

Molecular Weight (Monoisotopic): 442.3056

AlogP: 2.33

#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: 9.24

CX LogP: 2.19

CX LogD: -0.16

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -0.61

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