(2-Butylbenzofuran-3-yl)(3,5-diiodo-4-(3-(piperidin-1-yl)-propoxy)phenyl)methanone

ID: ALA4874517

PubChem CID: 164625915

Max Phase: Preclinical

Molecular Formula: C27H31I2NO3

Molecular Weight: 671.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCCN2CCCCC2)c(I)c1

Standard InChI:  InChI=1S/C27H31I2NO3/c1-2-3-11-24-25(20-10-5-6-12-23(20)33-24)26(31)19-17-21(28)27(22(29)18-19)32-16-9-15-30-13-7-4-8-14-30/h5-6,10,12,17-18H,2-4,7-9,11,13-16H2,1H3

Standard InChI Key:  MRHUKLREVQSHJP-UHFFFAOYSA-N

Molfile:  

 
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   35.4335  -19.9007    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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   39.2553  -17.7853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4874517

   ---

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: 671.36

Molecular Weight (Monoisotopic): 671.0393

AlogP: 7.47

#Rotatable Bonds: 10

Polar Surface Area: 42.68

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.36

CX LogP: 7.83

CX LogD: 6.83

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.13

Np Likeness Score: -0.40

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