4-methyl-9-[(2E)-5-methyl-3-propyl-hexa-2,4-dienoxy]furo[3,2-g]chromen-7-one

ID: ALA5290552

Max Phase: Preclinical

Molecular Formula: C22H24O4

Molecular Weight: 352.43

Names and Identifiers

Canonical SMILES:  CCC/C(C=C(C)C)=C\COc1c2occc2c(C)c2ccc(=O)oc12

Standard InChI:  InChI=1S/C22H24O4/c1-5-6-16(13-14(2)3)9-11-25-22-20-18(10-12-24-20)15(4)17-7-8-19(23)26-21(17)22/h7-10,12-13H,5-6,11H2,1-4H3/b16-9+

Standard InChI Key:  OLAUAIDGXDXOCA-CXUHLZMHSA-N

Molfile:  

 
     RDKit          2D

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    1.0766   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5118   -1.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   -0.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    0.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1499   -0.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5196    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5223    2.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7965   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5290552

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 352.43

Molecular Weight (Monoisotopic): 352.1675

AlogP: 5.92

#Rotatable Bonds: 6

Polar Surface Area: 52.58

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: 1.09

References

1. Mao J, Wang D, Xu P, Wang Y, Zhang H, Wang S, Xu F, Wang J, Zhang F..  (2022)  Structure-Based Drug Design and Synthesis of Novel N-Aryl-2,4-bithiazole-2-amine CYP1B1-Selective Inhibitors in Overcoming Taxol Resistance in A549 Cells.,  65  (24.0): [PMID:36512763] [10.1021/acs.jmedchem.2c01306]

Source

Source(1):

• Scientific Literature