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

ID: ALA5287564

Chembl Id: CHEMBL5287564

Max Phase: Preclinical

Molecular Formula: C23H36N6O2

Molecular Weight: 428.58

Names and Identifiers

Canonical SMILES:  CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCNCC2)cc1OC

Standard InChI:  InChI=1S/C23H36N6O2/c1-4-5-19(15-30)27-22-20(16(2)26-23(24)28-22)13-18-7-6-17(12-21(18)31-3)14-29-10-8-25-9-11-29/h6-7,12,19,25,30H,4-5,8-11,13-15H2,1-3H3,(H3,24,26,27,28)/t19-/m0/s1

Standard InChI Key:  FMBQMSIEMFICBN-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA5287564

   ---

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: 1.94

#Rotatable Bonds: 10

Polar Surface Area: 108.56

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.24

CX LogP: 2.13

CX LogD: -0.20

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -0.69

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