ID: ALA3125679

Max Phase: Preclinical

Molecular Formula: C31H42N6O4

Molecular Weight: 562.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)C(=O)OCOC(=O)Cn1cnc2c(NC3CCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21

Standard InChI:  InChI=1S/C31H42N6O4/c1-31(2,3)29(39)41-20-40-25(38)18-37-19-33-26-27(34-24-11-7-8-12-24)35-30(36-28(26)37)32-17-21-13-15-23(16-14-21)22-9-5-4-6-10-22/h13-16,19,22,24H,4-12,17-18,20H2,1-3H3,(H2,32,34,35,36)

Standard InChI Key:  WIZJRMROHGXPAD-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: 562.72

Molecular Weight (Monoisotopic): 562.3268

AlogP: 5.93

#Rotatable Bonds: 10

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: 5.54

CX LogP: 6.62

CX LogD: 6.62

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: -0.71

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