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

ID: ALA5281794

Chembl Id: CHEMBL5281794

Max Phase: Preclinical

Molecular Formula: C23H32N6O2

Molecular Weight: 424.55

Names and Identifiers

Canonical SMILES:  CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(Cn2ccnc2)cc1OC

Standard InChI:  InChI=1S/C23H32N6O2/c1-4-5-19(8-11-30)27-22-20(16(2)26-23(24)28-22)13-18-7-6-17(12-21(18)31-3)14-29-10-9-25-15-29/h6-7,9-10,12,15,19,30H,4-5,8,11,13-14H2,1-3H3,(H3,24,26,27,28)/t19-/m0/s1

Standard InChI Key:  CDURUMYRHZUMBX-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA5281794

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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: 424.55

Molecular Weight (Monoisotopic): 424.2587

AlogP: 3.17

#Rotatable Bonds: 11

Polar Surface Area: 111.11

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.75

CX LogP: 2.62

CX LogD: 1.89

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -0.79

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