6-(4-(2-morpholinoethoxy)benzylidene)-6,7-dihydro-5H-indeno[5,6-d][1,3]dioxol-5-one

ID: ALA5284615

Max Phase: Preclinical

Molecular Formula: C23H23NO5

Molecular Weight: 393.44

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccc(OCCN3CCOCC3)cc2)Cc2cc3c(cc21)OCO3

Standard InChI:  InChI=1S/C23H23NO5/c25-23-18(12-17-13-21-22(14-20(17)23)29-15-28-21)11-16-1-3-19(4-2-16)27-10-7-24-5-8-26-9-6-24/h1-4,11,13-14H,5-10,12,15H2/b18-11+

Standard InChI Key:  VWIPVRYNEVNROZ-WOJGMQOQSA-N

Molfile:  

 
     RDKit          2D

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   -3.0877   -0.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1908   -2.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034   -1.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -1.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -0.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -0.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8412   -2.1609    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:

   

   ALA5284615

   ---

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: 393.44

Molecular Weight (Monoisotopic): 393.1576

AlogP: 2.95

#Rotatable Bonds: 5

Polar Surface Area: 57.23

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.65

CX LogP: 3.16

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.73

Np Likeness Score: -0.56

References

1. Altıntop MD, Özdemir A, Temel HE, Demir Cevizlidere B, Sever B, Kaplancıklı ZA, Akalın Çiftçi G..  (2022)  Design, synthesis and biological evaluation of a new series of arylidene indanones as small molecules for targeted therapy of non-small cell lung carcinoma and prostate cancer.,  244  [PMID:36270087] [10.1016/j.ejmech.2022.114851]

Source

Source(1):

• Scientific Literature