(S)-2-((2-amino-5-(2-methoxy-4-((methylamino)methyl)benzyl)-6-methylpyrimidin-4-yl)amino)pentan-1-ol

ID: ALA5270808

Chembl Id: CHEMBL5270808

Max Phase: Preclinical

Molecular Formula: C20H31N5O2

Molecular Weight: 373.50

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H31N5O2/c1-5-6-16(12-26)24-19-17(13(2)23-20(21)25-19)10-15-8-7-14(11-22-3)9-18(15)27-4/h7-9,16,22,26H,5-6,10-12H2,1-4H3,(H3,21,23,24,25)/t16-/m0/s1

Standard InChI Key:  UJUHZNWYTLXOOW-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA5270808

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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: 373.50

Molecular Weight (Monoisotopic): 373.2478

AlogP: 2.26

#Rotatable Bonds: 10

Polar Surface Area: 105.32

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.26

CX LogP: 2.28

CX LogD: -0.02

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -0.22

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