ID: ALA1467092

Max Phase: Preclinical

Molecular Formula: C18H19N5O2

Molecular Weight: 337.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccc2nc(Nc3nc(O)c4c(n3)CCC4)nc(C)c2c1

Standard InChI:  InChI=1S/C18H19N5O2/c1-3-25-11-7-8-15-13(9-11)10(2)19-17(21-15)23-18-20-14-6-4-5-12(14)16(24)22-18/h7-9H,3-6H2,1-2H3,(H2,19,20,21,22,23,24)

Standard InChI Key:  PPJNOGXJWIRDCZ-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: 337.38

Molecular Weight (Monoisotopic): 337.1539

AlogP: 3.06

#Rotatable Bonds: 4

Polar Surface Area: 93.05

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.50

CX Basic pKa: 0.38

CX LogP: 3.80

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: -1.43

References

1. PubChem BioAssay data set, 

2. Wu Y, Hu J, Ding H, Chen L, Zhang Y, Liu R, Xu P, Du D, Lu W, Liu J, Liu Y, Liu YC, Lu J, Zhang J, Yao Z, Luo C..  (2016)  Identification of novel EZH2 inhibitors through pharmacophore-based virtual screening and biological assays.,  26  (15): [PMID:27289323] [10.1016/j.bmcl.2016.05.018]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays