ID: ALA3124948

Max Phase: Preclinical

Molecular Formula: C27H36N6O2

Molecular Weight: 476.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)Cn1cnc2c(NC3CCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21

Standard InChI:  InChI=1S/C27H36N6O2/c1-2-35-23(34)17-33-18-29-24-25(30-22-10-6-7-11-22)31-27(32-26(24)33)28-16-19-12-14-21(15-13-19)20-8-4-3-5-9-20/h12-15,18,20,22H,2-11,16-17H2,1H3,(H2,28,30,31,32)

Standard InChI Key:  XXHSXHSSISUJEA-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: 476.63

Molecular Weight (Monoisotopic): 476.2900

AlogP: 5.40

#Rotatable Bonds: 9

Polar Surface Area: 93.96

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.54

CX LogP: 5.32

CX LogD: 5.31

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -0.99

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