(S)-4-(3-((3-aminopiperidin-1-yl)methyl)-6-p-tolylbenzofuran-5-yl)benzonitrile

ID: ALA4863608

Chembl Id: CHEMBL4863608

PubChem CID: 164624900

Max Phase: Preclinical

Molecular Formula: C28H27N3O

Molecular Weight: 421.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc3occ(CN4CCC[C@H](N)C4)c3cc2-c2ccc(C#N)cc2)cc1

Standard InChI:  InChI=1S/C28H27N3O/c1-19-4-8-21(9-5-19)26-14-28-27(13-25(26)22-10-6-20(15-29)7-11-22)23(18-32-28)16-31-12-2-3-24(30)17-31/h4-11,13-14,18,24H,2-3,12,16-17,30H2,1H3/t24-/m0/s1

Standard InChI Key:  MQEXBLBDOHQHHG-DEOSSOPVSA-N

Alternative Forms

1. Parent:

   

   ALA4863608

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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: 421.54

Molecular Weight (Monoisotopic): 421.2154

AlogP: 5.87

#Rotatable Bonds: 4

Polar Surface Area: 66.19

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.66

CX LogP: 5.41

CX LogD: 3.17

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -0.69

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