ID: ALA3125680

Max Phase: Preclinical

Molecular Formula: C30H42N6O4

Molecular Weight: 550.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)OCOC(=O)C(C)(C)C

Standard InChI:  InChI=1S/C30H42N6O4/c1-20(2)15-31-26-25-27(36(18-33-25)17-24(37)39-19-40-28(38)30(3,4)5)35-29(34-26)32-16-21-11-13-23(14-12-21)22-9-7-6-8-10-22/h11-14,18,20,22H,6-10,15-17,19H2,1-5H3,(H2,31,32,34,35)

Standard InChI Key:  GSOZIFVBSWCSQF-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: 550.70

Molecular Weight (Monoisotopic): 550.3268

AlogP: 5.64

#Rotatable Bonds: 11

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: 6.51

CX LogD: 6.51

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.23

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