(2-Butylbenzofuran-3-yl)(4-(3-(dibutylamino)propoxy)-3,5-diiodophenyl)methanone

ID: ALA4869237

PubChem CID: 164619371

Max Phase: Preclinical

Molecular Formula: C30H39I2NO3

Molecular Weight: 715.45

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H39I2NO3/c1-4-7-14-27-28(23-13-10-11-15-26(23)36-27)29(34)22-20-24(31)30(25(32)21-22)35-19-12-18-33(16-8-5-2)17-9-6-3/h10-11,13,15,20-21H,4-9,12,14,16-19H2,1-3H3

Standard InChI Key:  FMPWBMDYRWHMII-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4869237

   ---

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: 715.45

Molecular Weight (Monoisotopic): 715.1019

AlogP: 8.89

#Rotatable Bonds: 16

Polar Surface Area: 42.68

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.65

CX LogP: 9.63

CX LogD: 7.40

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.08

Np Likeness Score: -0.29

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