ID: ALA1557883

Max Phase: Preclinical

Molecular Formula: C21H26N2O

Molecular Weight: 322.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1

Standard InChI:  InChI=1S/C21H26N2O/c1-16-10-12-22(13-11-16)14-17(24)15-23-20-8-4-2-6-18(20)19-7-3-5-9-21(19)23/h2-9,16-17,24H,10-15H2,1H3

Standard InChI Key:  HPDVLPKGPWJOJR-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: 322.45

Molecular Weight (Monoisotopic): 322.2045

AlogP: 3.89

#Rotatable Bonds: 4

Polar Surface Area: 28.40

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.82

CX LogP: 3.84

CX LogD: 1.45

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -0.78

References

1. PubChem BioAssay data set, 

2. 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]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays