(2-Butylbenzofuran-3-yl)(3,5-diiodo-4-(3-morpholinopropoxy)-phenyl)methanone

ID: ALA4873699

PubChem CID: 164621196

Max Phase: Preclinical

Molecular Formula: C26H29I2NO4

Molecular Weight: 673.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCCN2CCOCC2)c(I)c1

Standard InChI:  InChI=1S/C26H29I2NO4/c1-2-3-8-23-24(19-7-4-5-9-22(19)33-23)25(30)18-16-20(27)26(21(28)17-18)32-13-6-10-29-11-14-31-15-12-29/h4-5,7,9,16-17H,2-3,6,8,10-15H2,1H3

Standard InChI Key:  VDAGTFJFMMEIIQ-UHFFFAOYSA-N

Molfile:  

 
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    5.3755  -26.9961    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1973  -24.8806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4494  -25.6648    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:

   

   ALA4873699

   ---

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: 673.33

Molecular Weight (Monoisotopic): 673.0186

AlogP: 6.32

#Rotatable Bonds: 10

Polar Surface Area: 51.91

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.16

CX LogP: 6.76

CX LogD: 6.74

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.14

Np Likeness Score: -0.56

References

1. Zhang J, Zou L, Shi D, Liu J, Zhang J, Zhao R, Wang G, Zhang L, Ouyang L, Liu B..  (2021)  Structure-Guided Design of a Small-Molecule Activator of Sirtuin-3 that Modulates Autophagy in Triple Negative Breast Cancer.,  64  (19.0): [PMID:34605238] [10.1021/acs.jmedchem.0c02268]

Source

Source(1):

• Scientific Literature