ID: ALA3125877

Max Phase: Preclinical

Molecular Formula: C27H32N6O3

Molecular Weight: 488.59

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H32N6O3/c1-2-35-23(34)17-33-18-30-24-25(28-16-22-9-6-14-36-22)31-27(32-26(24)33)29-15-19-10-12-21(13-11-19)20-7-4-3-5-8-20/h6,9-14,18,20H,2-5,7-8,15-17H2,1H3,(H2,28,29,31,32)

Standard InChI Key:  WSXMIKXCTXEJCZ-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: 488.59

Molecular Weight (Monoisotopic): 488.2536

AlogP: 5.25

#Rotatable Bonds: 10

Polar Surface Area: 107.10

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.50

CX LogP: 4.75

CX LogD: 4.75

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -1.14

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