(S)-3-((4-((2-amino-4-((1-hydroxyhexan-3-yl)amino)-6-methylpyrimidin-5-yl)methyl)-3-methoxybenzyl)amino)propanamide

ID: ALA5273802

Chembl Id: CHEMBL5273802

Max Phase: Preclinical

Molecular Formula: C23H36N6O3

Molecular Weight: 444.58

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H36N6O3/c1-4-5-18(9-11-30)28-22-19(15(2)27-23(25)29-22)13-17-7-6-16(12-20(17)32-3)14-26-10-8-21(24)31/h6-7,12,18,26,30H,4-5,8-11,13-14H2,1-3H3,(H2,24,31)(H3,25,27,28,29)/t18-/m0/s1

Standard InChI Key:  XEOGEOUVZCHPJR-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA5273802

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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: 444.58

Molecular Weight (Monoisotopic): 444.2849

AlogP: 1.89

#Rotatable Bonds: 14

Polar Surface Area: 148.41

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.99

CX LogP: 1.25

CX LogD: -0.49

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -0.47

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