(R)-N-(4-fluoro-2-(tetrahydro-2H-pyran-3-yloxy)phenyl)-5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine

ID: ALA5187414

Chembl Id: CHEMBL5187414

PubChem CID: 137351915

Max Phase: Preclinical

Molecular Formula: C18H19FN4O2

Molecular Weight: 342.37

Names and Identifiers

Canonical SMILES:  Cn1ccc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCCOC3)c21

Standard InChI:  InChI=1S/C18H19FN4O2/c1-23-7-6-15-17(23)18(21-11-20-15)22-14-5-4-12(19)9-16(14)25-13-3-2-8-24-10-13/h4-7,9,11,13H,2-3,8,10H2,1H3,(H,20,21,22)/t13-/m1/s1

Standard InChI Key:  WSLNKDCNHNOGHL-CYBMUJFWSA-N

Alternative Forms

1. Parent:

   

   ALA5187414

   ---

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: 342.37

Molecular Weight (Monoisotopic): 342.1492

AlogP: 3.41

#Rotatable Bonds: 4

Polar Surface Area: 61.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.97

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.79

Np Likeness Score: -0.84

References

1. Xu W, Kannan S, Verma CS, Nacro K..  (2022)  Update on the Development of MNK Inhibitors as Therapeutic Agents.,  65  (2.0): [PMID:34533957] [10.1021/acs.jmedchem.1c00368]

Source

Source(1):

• Scientific Literature