1,2-Dihydro-2-imino-6-(4-methoxy-7-methyl-5-oxo-5H-furo[3,2-g]chromen-6-yl)-4-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile

ID: ALA4071708

PubChem CID: 137638402

Max Phase: Preclinical

Molecular Formula: C27H21N3O6

Molecular Weight: 483.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(-c3c(C)oc4cc5occc5c(OC)c4c3=O)[nH]c(=N)c2C#N)cc1OC

Standard InChI:  InChI=1S/C27H21N3O6/c1-13-23(25(31)24-22(36-13)11-20-15(7-8-35-20)26(24)34-4)18-10-16(17(12-28)27(29)30-18)14-5-6-19(32-2)21(9-14)33-3/h5-11H,1-4H3,(H2,29,30)

Standard InChI Key:  JATKIRZRXGKMBU-UHFFFAOYSA-N

Molfile:  

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 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4071708

   ---

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: 483.48

Molecular Weight (Monoisotopic): 483.1430

AlogP: 4.89

#Rotatable Bonds: 5

Polar Surface Area: 134.47

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.55

CX Basic pKa: 8.38

CX LogP: 1.82

CX LogD: 1.34

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: 0.26

References

1. Amin KM, Syam YM, Anwar MM, Ali HI, Abdel-Ghani TM, Serry AM..  (2017)  Synthesis and molecular docking studies of new furochromone derivatives as p38α MAPK inhibitors targeting human breast cancer MCF-7 cells.,  25  (8): [PMID:28291685] [10.1016/j.bmc.2017.02.065]

Source

Source(1):

• Scientific Literature