(2-Butylbenzofuran-3-yl)(4-(3-(pyrrolidin-1-yl)propoxy)phenyl)-methanone

ID: ALA4877747

PubChem CID: 164628942

Max Phase: Preclinical

Molecular Formula: C26H31NO3

Molecular Weight: 405.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCCN2CCCC2)cc1

Standard InChI:  InChI=1S/C26H31NO3/c1-2-3-10-24-25(22-9-4-5-11-23(22)30-24)26(28)20-12-14-21(15-13-20)29-19-8-18-27-16-6-7-17-27/h4-5,9,11-15H,2-3,6-8,10,16-19H2,1H3

Standard InChI Key:  MCQUVHQPINZZAB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   21.2899  -12.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6353  -11.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1812  -11.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9808  -11.2488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5844  -10.7004    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:

   

   ALA4877747

   ---

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: 405.54

Molecular Weight (Monoisotopic): 405.2304

AlogP: 5.87

#Rotatable Bonds: 10

Polar Surface Area: 42.68

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.65

CX LogP: 5.53

CX LogD: 4.26

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.31

Np Likeness Score: -0.51

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