(S)-3-((2-amino-5-(4-((azetidin-3-ylamino)methyl)-2-methoxybenzyl)-6-methylpyrimidin-4-yl)amino)hexan-1-ol

ID: ALA5281658

Chembl Id: CHEMBL5281658

Max Phase: Preclinical

Molecular Formula: C23H36N6O2

Molecular Weight: 428.58

Names and Identifiers

Canonical SMILES:  CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CNC2CNC2)cc1OC

Standard InChI:  InChI=1S/C23H36N6O2/c1-4-5-18(8-9-30)28-22-20(15(2)27-23(24)29-22)11-17-7-6-16(10-21(17)31-3)12-26-19-13-25-14-19/h6-7,10,18-19,25-26,30H,4-5,8-9,11-14H2,1-3H3,(H3,24,27,28,29)/t18-/m0/s1

Standard InChI Key:  NHTDVLDKYWFTLX-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA5281658

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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: 428.58

Molecular Weight (Monoisotopic): 428.2900

AlogP: 1.99

#Rotatable Bonds: 12

Polar Surface Area: 117.35

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: 9.15

CX LogP: 1.87

CX LogD: -1.18

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -0.30

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