4-(4-Fluorophenyl)-1,2-dihydro-2-imino-6-(4,9-dimethoxy-7-methyl-5-oxo-5H-furo[3,2-g]chromen-6-yl)pyridine-3-carbonitrile

ID: ALA4083494

PubChem CID: 137646755

Max Phase: Preclinical

Molecular Formula: C26H18FN3O5

Molecular Weight: 471.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c2occc2c(OC)c2c(=O)c(-c3cc(-c4ccc(F)cc4)c(C#N)c(=N)[nH]3)c(C)oc12

Standard InChI:  InChI=1S/C26H18FN3O5/c1-12-19(18-10-16(17(11-28)26(29)30-18)13-4-6-14(27)7-5-13)21(31)20-22(32-2)15-8-9-34-23(15)25(33-3)24(20)35-12/h4-10H,1-3H3,(H2,29,30)

Standard InChI Key:  NLHYRLRQFAKAFM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   18.0958  -14.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3853  -13.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6650  -14.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8048  -14.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1015  -12.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1052  -11.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3975  -10.5193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8063  -17.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 27  1  0
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 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4083494

   ---

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: 471.44

Molecular Weight (Monoisotopic): 471.1230

AlogP: 5.02

#Rotatable Bonds: 4

Polar Surface Area: 125.24

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.55

CX Basic pKa: 8.38

CX LogP: 2.11

CX LogD: 1.63

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: 0.13

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