ID: ALA3125688

Max Phase: Preclinical

Molecular Formula: C27H36N6O4

Molecular Weight: 508.62

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H36N6O4/c1-18(2)13-28-25-24-26(33(16-30-24)15-23(35)37-17-36-19(3)34)32-27(31-25)29-14-20-9-11-22(12-10-20)21-7-5-4-6-8-21/h9-12,16,18,21H,4-8,13-15,17H2,1-3H3,(H2,28,29,31,32)

Standard InChI Key:  FFCQSHGIRXARSC-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: 508.62

Molecular Weight (Monoisotopic): 508.2798

AlogP: 4.62

#Rotatable Bonds: 11

Polar Surface Area: 120.26

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.57

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -0.56

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