2-(4-Chlorophenyl)-5-phenyloxazolo[5,4-d]pyrimidin-7-amine

ID: ALA4545415

Chembl Id: CHEMBL4545415

PubChem CID: 139582257

Max Phase: Preclinical

Molecular Formula: C17H11ClN4O

Molecular Weight: 322.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(-c2ccccc2)nc2oc(-c3ccc(Cl)cc3)nc12

Standard InChI:  InChI=1S/C17H11ClN4O/c18-12-8-6-11(7-9-12)16-20-13-14(19)21-15(22-17(13)23-16)10-4-2-1-3-5-10/h1-9H,(H2,19,21,22)

Standard InChI Key:  JPABNVCKPPKKBN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4545415

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 322.75

Molecular Weight (Monoisotopic): 322.0621

AlogP: 4.19

#Rotatable Bonds: 2

Polar Surface Area: 77.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.17

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -1.12

References

1. Köse M, Schiedel AC, Bauer AA, Poschenrieder H, Burbiel JC, Akkinepally RR, Stachel HD, Müller CE..  (2016)  Focused screening to identify new adenosine kinase inhibitors.,  24  (21): [PMID:27595538] [10.1016/j.bmc.2016.08.026]

Source

Source(1):

• Scientific Literature