N-((2-((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-oxoethylamino)methyl)pyridin-4-yl)methyl)-2,2,2-trifluoroacetamide

ID: ALA3786409

Chembl Id: CHEMBL3786409

PubChem CID: 78426670

Max Phase: Preclinical

Molecular Formula: C17H26F3N5O2

Molecular Weight: 389.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CCN(C)C)C(=O)CNCc1cc(CNC(=O)C(F)(F)F)ccn1

Standard InChI:  InChI=1S/C17H26F3N5O2/c1-4-25(8-7-24(2)3)15(26)12-21-11-14-9-13(5-6-22-14)10-23-16(27)17(18,19)20/h5-6,9,21H,4,7-8,10-12H2,1-3H3,(H,23,27)

Standard InChI Key:  NEJVXTLMGJPXNG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3786409

   N-[[2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridin-4-yl]methyl]-2,2,2-trifluoroacetamide

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

Calculated Properties

Molecular Weight: 389.42

Molecular Weight (Monoisotopic): 389.2039

AlogP: 0.76

#Rotatable Bonds: 10

Polar Surface Area: 77.57

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.65

CX Basic pKa: 8.52

CX LogP: -1.18

CX LogD: -1.50

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -1.72

References

1. McAllister TE, England KS, Hopkinson RJ, Brennan PE, Kawamura A, Schofield CJ..  (2016)  Recent Progress in Histone Demethylase Inhibitors.,  59  (4): [PMID:26710088] [10.1021/acs.jmedchem.5b01758]

Source

Source(1):

• Scientific Literature