2-((5-methoxybenzofuran-2-yl)(phenyl)methyl)-3-methyl-1H-indole

ID: ALA4795476

PubChem CID: 162672917

Max Phase: Preclinical

Molecular Formula: C25H21NO2

Molecular Weight: 367.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2oc(C(c3ccccc3)c3[nH]c4ccccc4c3C)cc2c1

Standard InChI:  InChI=1S/C25H21NO2/c1-16-20-10-6-7-11-21(20)26-25(16)24(17-8-4-3-5-9-17)23-15-18-14-19(27-2)12-13-22(18)28-23/h3-15,24,26H,1-2H3

Standard InChI Key:  PAPVUHNBMXTFLM-UHFFFAOYSA-N

Molfile:  

 
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   25.5739  -20.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2819  -20.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2801  -19.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9887  -19.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.1484  -17.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1443  -17.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4326  -16.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8672  -19.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8670  -18.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 27  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4795476

   ---

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: 367.45

Molecular Weight (Monoisotopic): 367.1572

AlogP: 6.41

#Rotatable Bonds: 4

Polar Surface Area: 38.16

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.75

CX LogD: 5.75

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -0.09

References

1. Siddiqui SK,SahayaSheela VJ,Kolluru S,Pandian GN,Santhoshkumar TR,Dan VM,Ramana CV.  (2020)  Discovery of 3-(benzofuran-2-ylmethyl)-1H-indole derivatives as potential autophagy inducers in cervical cancer cells.,  30  (19): [PMID:32769048] [10.1016/j.bmcl.2020.127431]

Source

Source(1):

• Scientific Literature