N-(4-{[2-(5-fluoro-6-methylpyridin-2-yl)-9H-purin-6-yl]amino}pyridin-2-yl)acetamide

ID: ALA5288544

Chembl Id: CHEMBL5288544

Max Phase: Preclinical

Molecular Formula: C18H15FN8O

Molecular Weight: 378.37

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cc(Nc2nc(-c3ccc(F)c(C)n3)nc3[nH]cnc23)ccn1

Standard InChI:  InChI=1S/C18H15FN8O/c1-9-12(19)3-4-13(23-9)16-26-17-15(21-8-22-17)18(27-16)25-11-5-6-20-14(7-11)24-10(2)28/h3-8H,1-2H3,(H3,20,21,22,24,25,26,27,28)

Standard InChI Key:  BKIAHRYNFZOYHM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288544

   ---

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: 378.37

Molecular Weight (Monoisotopic): 378.1353

AlogP: 2.96

#Rotatable Bonds: 4

Polar Surface Area: 121.37

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.68

CX Basic pKa: 6.48

CX LogP: 2.20

CX LogD: 2.05

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.46

References

1. Cheng B, Yuan WE, Su J, Liu Y, Chen J..  (2018)  Recent advances in small molecule based cancer immunotherapy.,  157  [PMID:30125720] [10.1016/j.ejmech.2018.08.028]

Source

Source(1):

• Scientific Literature