ID: ALA3358023

Max Phase: Preclinical

Molecular Formula: C17H18Br2N2O2

Molecular Weight: 442.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCCNCC(O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21

Standard InChI:  InChI=1S/C17H18Br2N2O2/c18-11-1-3-16-14(7-11)15-8-12(19)2-4-17(15)21(16)10-13(23)9-20-5-6-22/h1-4,7-8,13,20,22-23H,5-6,9-10H2

Standard InChI Key:  OXGQUYAYFRUDHS-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: 442.15

Molecular Weight (Monoisotopic): 439.9735

AlogP: 3.26

#Rotatable Bonds: 6

Polar Surface Area: 57.42

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.27

CX LogP: 3.17

CX LogD: 1.31

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.51

Np Likeness Score: -0.51

References

1. Chen S, Wang Y, Zhou W, Li S, Peng J, Shi Z, Hu J, Liu YC, Ding H, Lin Y, Li L, Cheng S, Liu J, Lu T, Jiang H, Liu B, Zheng M, Luo C..  (2014)  Identifying novel selective non-nucleoside DNA methyltransferase 1 inhibitors through docking-based virtual screening.,  57  (21): [PMID:25333769] [10.1021/jm501134e]

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(1):

• Scientific Literature