ID: ALA3125695

Max Phase: Preclinical

Molecular Formula: C26H34N6O3

Molecular Weight: 478.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21

Standard InChI:  InChI=1S/C26H34N6O3/c1-2-35-22(33)17-32-18-28-23-24(31-12-14-34-15-13-31)29-26(30-25(23)32)27-16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h8-11,18,20H,2-7,12-17H2,1H3,(H,27,29,30)

Standard InChI Key:  GGAQJZYXSANBKF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 478.60

Molecular Weight (Monoisotopic): 478.2692

AlogP: 3.89

#Rotatable Bonds: 8

Polar Surface Area: 94.40

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.35

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.49

Np Likeness Score: -1.24

References

1. Shahani VM, Ball DP, Ramos AV, Li Z, Spagnuolo PA, Haftchenary S, Schimmer AD, Trudel S, Gunning PT..  (2013)  A 2,6,9-hetero-trisubstituted purine inhibitor exhibits potent biological effects against multiple myeloma cells.,  21  (17): [PMID:23810672] [10.1016/j.bmc.2013.04.080]

Source

Source(1):

• Scientific Literature