6,7,10-trimethoxy-3'-fluro-alphanaphthoflavone

ID: ALA4467401

PubChem CID: 155532758

Max Phase: Preclinical

Molecular Formula: C22H17FO5

Molecular Weight: 380.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c(OC)cc3c(=O)cc(-c4ccc(F)cc4)oc32)c1OC

Standard InChI:  InChI=1S/C22H17FO5/c1-25-17-9-8-14-20(22(17)27-3)19(26-2)10-15-16(24)11-18(28-21(14)15)12-4-6-13(23)7-5-12/h4-11H,1-3H3

Standard InChI Key:  UELQOSZTECYCPD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.8866  -13.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919  -13.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919  -12.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2972  -12.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956  -13.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7038  -12.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9990  -12.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061  -13.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010  -13.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987  -14.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008  -15.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4067  -14.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4055  -13.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919  -11.5439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805  -14.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719  -13.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653  -14.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660  -14.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793  -15.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830  -14.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594  -15.2294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4102  -12.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075  -11.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1131  -13.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1128  -12.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1148  -15.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8221  -14.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  2 16  1  0
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  7 23  1  0
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 14 25  1  0
 25 26  1  0
 13 27  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4467401

   ---

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: 380.37

Molecular Weight (Monoisotopic): 380.1060

AlogP: 4.78

#Rotatable Bonds: 4

Polar Surface Area: 57.90

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: 0.46

References

1. Mohd Siddique MU, Barbhuiya TK, Sinha BN, Jayaprakash V..  (2019)  Phytoestrogens and their synthetic analogues as substrate mimic inhibitors of CYP1B1.,  163  [PMID:30503941] [10.1016/j.ejmech.2018.11.039]

Source

Source(1):

• Scientific Literature