ID: ALA3125685

Max Phase: Preclinical

Molecular Formula: C32H36N6O7

Molecular Weight: 616.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)C(=O)OCOC(=O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21

Standard InChI:  InChI=1S/C32H36N6O7/c1-32(2,3)30(40)44-20-43-26(39)18-37-19-34-27-28(37)35-31(36-29(27)45-25-15-13-24(14-16-25)38(41)42)33-17-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h9-16,19,22H,4-8,17-18,20H2,1-3H3,(H,33,35,36)

Standard InChI Key:  IPRMDHWDQMGATK-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: 616.68

Molecular Weight (Monoisotopic): 616.2645

AlogP: 6.28

#Rotatable Bonds: 11

Polar Surface Area: 160.60

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 3.40

CX LogP: 7.24

CX LogD: 7.24

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.09

Np Likeness Score: -0.85

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