ID: ALA3125693

Max Phase: Preclinical

Molecular Formula: C26H36N6O2

Molecular Weight: 464.61

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H36N6O2/c1-4-34-22(33)16-32-17-29-23-24(27-14-18(2)3)30-26(31-25(23)32)28-15-19-10-12-21(13-11-19)20-8-6-5-7-9-20/h10-13,17-18,20H,4-9,14-16H2,1-3H3,(H2,27,28,30,31)

Standard InChI Key:  WDCLYVHWHVGTDZ-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: 464.61

Molecular Weight (Monoisotopic): 464.2900

AlogP: 5.12

#Rotatable Bonds: 10

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: 5.57

CX LogP: 5.21

CX LogD: 5.20

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -0.90

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