ID: ALA3125694

Max Phase: Preclinical

Molecular Formula: C27H38N6O2

Molecular Weight: 478.64

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H38N6O2/c1-4-35-23(34)17-33-18-30-24-25(28-15-14-19(2)3)31-27(32-26(24)33)29-16-20-10-12-22(13-11-20)21-8-6-5-7-9-21/h10-13,18-19,21H,4-9,14-17H2,1-3H3,(H2,28,29,31,32)

Standard InChI Key:  RZEBJZJKDLSJDS-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: 478.64

Molecular Weight (Monoisotopic): 478.3056

AlogP: 5.51

#Rotatable Bonds: 11

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: 5.58

CX LogD: 5.57

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.35

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