ID: ALA3125682

Max Phase: Preclinical

Molecular Formula: C30H40N6O5

Molecular Weight: 564.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)C(=O)OCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21

Standard InChI:  InChI=1S/C30H40N6O5/c1-30(2,3)28(38)41-20-40-24(37)18-36-19-32-25-26(35-13-15-39-16-14-35)33-29(34-27(25)36)31-17-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h9-12,19,22H,4-8,13-18,20H2,1-3H3,(H,31,33,34)

Standard InChI Key:  MPEZUIRAGMMFII-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: 564.69

Molecular Weight (Monoisotopic): 564.3060

AlogP: 4.41

#Rotatable Bonds: 9

Polar Surface Area: 120.70

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.35

CX LogP: 5.69

CX LogD: 5.68

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.30

Np Likeness Score: -0.93

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