ID: ALA3125692

Max Phase: Preclinical

Molecular Formula: C28H32N6O5

Molecular Weight: 532.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OCOC(=O)Cn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21

Standard InChI:  InChI=1S/C28H32N6O5/c1-19(35)38-18-39-24(36)16-34-17-31-25-26(29-15-23-8-5-13-37-23)32-28(33-27(25)34)30-14-20-9-11-22(12-10-20)21-6-3-2-4-7-21/h5,8-13,17,21H,2-4,6-7,14-16,18H2,1H3,(H2,29,30,32,33)

Standard InChI Key:  RLWOOQFUBMWCIA-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: 532.60

Molecular Weight (Monoisotopic): 532.2434

AlogP: 4.76

#Rotatable Bonds: 11

Polar Surface Area: 133.40

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.50

CX LogP: 4.26

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -0.80

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