Ethyl 5-((6-(2,3-dioxoindolin-1-yl)hexyl)oxy)-2-(4-methoxyphenyl)benzofuran-3-carboxylate

ID: ALA4514642

PubChem CID: 155539561

Max Phase: Preclinical

Molecular Formula: C32H31NO7

Molecular Weight: 541.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCCCCN3C(=O)C(=O)c4ccccc43)cc12

Standard InChI:  InChI=1S/C32H31NO7/c1-3-38-32(36)28-25-20-23(16-17-27(25)40-30(28)21-12-14-22(37-2)15-13-21)39-19-9-5-4-8-18-33-26-11-7-6-10-24(26)29(34)31(33)35/h6-7,10-17,20H,3-5,8-9,18-19H2,1-2H3

Standard InChI Key:  FFZKROPVSAXFAT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.1304   -4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 35 36  2  0
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 38 33  1  0
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 36 39  1  0
 39 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514642

   ---

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: 541.60

Molecular Weight (Monoisotopic): 541.2101

AlogP: 6.45

#Rotatable Bonds: 12

Polar Surface Area: 95.28

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.12

Np Likeness Score: -0.44

References

1. Gao F, Chen Z, Ma L, Qiu L, Lin J, Lu G..  (2019)  Benzofuran-isatin hybrids tethered via different length alkyl linkers and their in vitro anti-mycobacterial activities.,  27  (12): [PMID:30992202] [10.1016/j.bmc.2019.04.017]

2. Gao F, Wang T, Gao M, Zhang X, Liu Z, Zhao S, Lv Z, Xiao J..  (2019)  Benzofuran-isatin-imine hybrids tethered via different length alkyl linkers: Design, synthesis and in vitro evaluation of anti-tubercular and anti-bacterial activities as well as cytotoxicity.,  165  [PMID:30690301] [10.1016/j.ejmech.2019.01.042]

Source

Source(1):

• Scientific Literature