N-(2-(cyclopentyloxy)-4-fluorophenyl)-5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine

ID: ALA5184155

Chembl Id: CHEMBL5184155

PubChem CID: 137351394

Max Phase: Preclinical

Molecular Formula: C18H19FN4O

Molecular Weight: 326.38

Names and Identifiers

Canonical SMILES:  Cn1ccc2ncnc(Nc3ccc(F)cc3OC3CCCC3)c21

Standard InChI:  InChI=1S/C18H19FN4O/c1-23-9-8-15-17(23)18(21-11-20-15)22-14-7-6-12(19)10-16(14)24-13-4-2-3-5-13/h6-11,13H,2-5H2,1H3,(H,20,21,22)

Standard InChI Key:  GQPLXSNGJYAHSH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5184155

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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: 326.38

Molecular Weight (Monoisotopic): 326.1543

AlogP: 4.17

#Rotatable Bonds: 4

Polar Surface Area: 51.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.97

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -0.79

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