N-(Cyanomethyl)-3-(3-cyclohexyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)-N-methylpropanamide

ID: ALA4521181

PubChem CID: 155542397

Max Phase: Preclinical

Molecular Formula: C24H26N2O4

Molecular Weight: 406.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(CCC(=O)N(C)CC#N)c(=O)oc2cc3occ(C4CCCCC4)c3cc12

Standard InChI:  InChI=1S/C24H26N2O4/c1-15-17(8-9-23(27)26(2)11-10-25)24(28)30-22-13-21-19(12-18(15)22)20(14-29-21)16-6-4-3-5-7-16/h12-14,16H,3-9,11H2,1-2H3

Standard InChI Key:  UXGXCABRWUQYLY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4521181

   ---

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: 406.48

Molecular Weight (Monoisotopic): 406.1893

AlogP: 4.81

#Rotatable Bonds: 5

Polar Surface Area: 87.45

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -0.43

References

1. Schiffrer ES, Sosič I, Šterman A, Mravljak J, Raščan IM, Gobec S, Gobec M..  (2019)  A focused structure-activity relationship study of psoralen-based immunoproteasome inhibitors.,  10  (11): [PMID:32952997] [10.1039/C9MD00365G]

Source

Source(1):

• Scientific Literature