ID: ALA3125681

Max Phase: Preclinical

Molecular Formula: C31H44N6O4

Molecular Weight: 564.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)OCOC(=O)C(C)(C)C

Standard InChI:  InChI=1S/C31H44N6O4/c1-21(2)15-16-32-27-26-28(37(19-34-26)18-25(38)40-20-41-29(39)31(3,4)5)36-30(35-27)33-17-22-11-13-24(14-12-22)23-9-7-6-8-10-23/h11-14,19,21,23H,6-10,15-18,20H2,1-5H3,(H2,32,33,35,36)

Standard InChI Key:  WIGPSAFPPXXTGP-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: 564.73

Molecular Weight (Monoisotopic): 564.3424

AlogP: 6.03

#Rotatable Bonds: 12

Polar Surface Area: 120.26

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.57

CX LogP: 6.88

CX LogD: 6.87

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -0.63

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