ID: ALA476193

Max Phase: Preclinical

Molecular Formula: C18H21N5O2

Molecular Weight: 339.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(CNc2ncnc3c2ncn3C2CCCCO2)c1

Standard InChI:  InChI=1S/C18H21N5O2/c1-24-14-6-4-5-13(9-14)10-19-17-16-18(21-11-20-17)23(12-22-16)15-7-2-3-8-25-15/h4-6,9,11-12,15H,2-3,7-8,10H2,1H3,(H,19,20,21)

Standard InChI Key:  HLBGPKWUZAOADJ-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: 339.40

Molecular Weight (Monoisotopic): 339.1695

AlogP: 3.15

#Rotatable Bonds: 5

Polar Surface Area: 74.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.74

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -0.58

References

1. Szücová L, Spíchal L, Dolezal K, Zatloukal M, Greplová J, Galuszka P, Krystof V, Voller J, Popa I, Massino FJ, Jørgensen JE, Strnad M..  (2009)  Synthesis, characterization and biological activity of ring-substituted 6-benzylamino-9-tetrahydropyran-2-yl and 9-tetrahydrofuran-2-ylpurine derivatives.,  17  (5): [PMID:19232496] [10.1016/j.bmc.2009.01.041]

Source

Source(1):

• Scientific Literature