(S)-2-((2-amino-5-(4-((dimethylamino)methyl)-2-methoxybenzyl)-6-methylpyrimidin-4-yl)amino)pentan-1-ol

ID: ALA5277107

Chembl Id: CHEMBL5277107

Max Phase: Preclinical

Molecular Formula: C21H33N5O2

Molecular Weight: 387.53

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H33N5O2/c1-6-7-17(13-27)24-20-18(14(2)23-21(22)25-20)11-16-9-8-15(12-26(3)4)10-19(16)28-5/h8-10,17,27H,6-7,11-13H2,1-5H3,(H3,22,23,24,25)/t17-/m0/s1

Standard InChI Key:  URQRLLTXMDOYIZ-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA5277107

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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: 387.53

Molecular Weight (Monoisotopic): 387.2634

AlogP: 2.60

#Rotatable Bonds: 10

Polar Surface Area: 96.53

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.70

CX LogP: 2.67

CX LogD: 0.10

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -0.66

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