tert-butyl (4-(9-(2-(1,3-dioxolan-2-yl)ethyl)-6-morpholino-9H-purin-2-yl)phenyl)carbamate

ID: ALA5280789

Max Phase: Preclinical

Molecular Formula: C25H32N6O5

Molecular Weight: 496.57

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ncn(CCC4OCCO4)c3n2)cc1

Standard InChI:  InChI=1S/C25H32N6O5/c1-25(2,3)36-24(32)27-18-6-4-17(5-7-18)21-28-22(30-10-12-33-13-11-30)20-23(29-21)31(16-26-20)9-8-19-34-14-15-35-19/h4-7,16,19H,8-15H2,1-3H3,(H,27,32)

Standard InChI Key:  NELCXEWHJNTFLI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5280789

   ---

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: 496.57

Molecular Weight (Monoisotopic): 496.2434

AlogP: 3.44

#Rotatable Bonds: 6

Polar Surface Area: 112.86

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.77

CX Basic pKa: 3.58

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.55

Np Likeness Score: -1.45

References

1. Huang J, Chen L, Wu J, Ai D, Zhang JQ, Chen TG, Wang L..  (2022)  Targeting the PI3K/AKT/mTOR Signaling Pathway in the Treatment of Human Diseases: Current Status, Trends, and Solutions.,  65  (24.0): [PMID:36503229] [10.1021/acs.jmedchem.2c01070]

Source

Source(1):

• Scientific Literature