ID: ALA3125686

Max Phase: Preclinical

Molecular Formula: C24H34N6O6

Molecular Weight: 502.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)C(=O)OCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)C3CCCCC3)nc21

Standard InChI:  InChI=1S/C24H34N6O6/c1-24(2,3)22(33)36-15-35-17(31)13-30-14-25-18-19(29-9-11-34-12-10-29)26-23(27-20(18)30)28-21(32)16-7-5-4-6-8-16/h14,16H,4-13,15H2,1-3H3,(H,26,27,28,32)

Standard InChI Key:  HVAPLTLDKIRNJK-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: 502.57

Molecular Weight (Monoisotopic): 502.2540

AlogP: 2.27

#Rotatable Bonds: 7

Polar Surface Area: 137.77

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.96

CX Basic pKa: 3.87

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: -1.20

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