4-(3-((pyrrolidin-3-ylamino)methyl)-6-p-tolylbenzofuran-5-yl)benzonitrile

ID: ALA4854446

Chembl Id: CHEMBL4854446

PubChem CID: 164616898

Max Phase: Preclinical

Molecular Formula: C27H25N3O

Molecular Weight: 407.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc3occ(CNC4CCNC4)c3cc2-c2ccc(C#N)cc2)cc1

Standard InChI:  InChI=1S/C27H25N3O/c1-18-2-6-20(7-3-18)25-13-27-26(12-24(25)21-8-4-19(14-28)5-9-21)22(17-31-27)15-30-23-10-11-29-16-23/h2-9,12-13,17,23,29-30H,10-11,15-16H2,1H3

Standard InChI Key:  LOVNJYFCBFUYEC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4854446

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 407.52

Molecular Weight (Monoisotopic): 407.1998

AlogP: 5.40

#Rotatable Bonds: 5

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: 10.39

CX LogP: 4.94

CX LogD: 2.13

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.49

References

1. Zhang X, Huang H, Zhang Z, Yan J, Wu T, Yin W, Sun Y, Wang X, Gu Y, Zhao D, Cheng M..  (2021)  Design, synthesis and biological evaluation of novel benzofuran derivatives as potent LSD1 inhibitors.,  220  [PMID:33945992] [10.1016/j.ejmech.2021.113501]

2. 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