3-((5,7-di-tert-butylbenzofuran-2-yl)(phenyl)methyl)-5-nitro-1H-indole

ID: ALA4781840

PubChem CID: 162664325

Max Phase: Preclinical

Molecular Formula: C31H32N2O3

Molecular Weight: 480.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(C(C)(C)C)c2oc(C(c3ccccc3)c3c[nH]c4ccc([N+](=O)[O-])cc34)cc2c1

Standard InChI:  InChI=1S/C31H32N2O3/c1-30(2,3)21-14-20-15-27(36-29(20)25(16-21)31(4,5)6)28(19-10-8-7-9-11-19)24-18-32-26-13-12-22(33(34)35)17-23(24)26/h7-18,28,32H,1-6H3

Standard InChI Key:  PWFZMPNCKFLGGB-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  34   1  36  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4781840

   ---

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: 480.61

Molecular Weight (Monoisotopic): 480.2413

AlogP: 8.60

#Rotatable Bonds: 4

Polar Surface Area: 72.07

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.62

CX LogD: 8.62

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -0.54

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