(2-Butylbenzofuran-3-yl)(3,5-dichloro-4-(3-(pyrrolidin-1-yl)-propoxy)phenyl)methanone

ID: ALA4871502

PubChem CID: 164620723

Max Phase: Preclinical

Molecular Formula: C26H29Cl2NO3

Molecular Weight: 474.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCc1oc2ccccc2c1C(=O)c1cc(Cl)c(OCCCN2CCCC2)c(Cl)c1

Standard InChI:  InChI=1S/C26H29Cl2NO3/c1-2-3-10-23-24(19-9-4-5-11-22(19)32-23)25(30)18-16-20(27)26(21(28)17-18)31-15-8-14-29-12-6-7-13-29/h4-5,9,11,16-17H,2-3,6-8,10,12-15H2,1H3

Standard InChI Key:  QJTBXXHCMCHWJI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.2882  -17.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994  -16.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2808  -19.4851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8318  -18.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6390  -19.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642  -17.9119    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1755  -20.7132    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1901  -18.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9974  -18.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3312  -19.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6066  -18.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0
 32 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4871502

   ---

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: 474.43

Molecular Weight (Monoisotopic): 473.1524

AlogP: 7.18

#Rotatable Bonds: 10

Polar Surface Area: 42.68

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.45

CX LogP: 6.74

CX LogD: 5.66

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.23

Np Likeness Score: -0.52

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