4-(3-(((3-(methylamino)propyl)amino)methyl)-6-(p-tolyl)benzofuran-5-yl)benzonitrile

ID: ALA5290883

Chembl Id: CHEMBL5290883

Max Phase: Preclinical

Molecular Formula: C27H27N3O

Molecular Weight: 409.53

Names and Identifiers

Canonical SMILES:  CNCCCNCc1coc2cc(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)cc12

Standard InChI:  InChI=1S/C27H27N3O/c1-19-4-8-21(9-5-19)25-15-27-26(23(18-31-27)17-30-13-3-12-29-2)14-24(25)22-10-6-20(16-28)7-11-22/h4-11,14-15,18,29-30H,3,12-13,17H2,1-2H3

Standard InChI Key:  ICVJWPVRNSISDZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290883

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 409.53

Molecular Weight (Monoisotopic): 409.2154

AlogP: 5.65

#Rotatable Bonds: 8

Polar Surface Area: 60.99

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.20

CX LogP: 5.05

CX LogD: 2.11

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -0.39

References

1. Song Y, Zhang H, Yang X, Shi Y, Yu B..  (2022)  Annual review of lysine-specific demethylase 1 (LSD1/KDM1A) inhibitors in 2021.,  228  [PMID:34915312] [10.1016/j.ejmech.2021.114042]

Source

Source(1):

• Scientific Literature