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

ID: ALA4751909

PubChem CID: 162653320

Max Phase: Preclinical

Molecular Formula: C32H35NO

Molecular Weight: 449.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1[nH]c2ccccc2c1C(c1ccccc1)c1cc2cc(C(C)(C)C)cc(C(C)(C)C)c2o1

Standard InChI:  InChI=1S/C32H35NO/c1-20-28(24-15-11-12-16-26(24)33-20)29(21-13-9-8-10-14-21)27-18-22-17-23(31(2,3)4)19-25(30(22)34-27)32(5,6)7/h8-19,29,33H,1-7H3

Standard InChI Key:  JNHOPGNLQRRAPY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4751909

   ---

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: 449.64

Molecular Weight (Monoisotopic): 449.2719

AlogP: 9.00

#Rotatable Bonds: 3

Polar Surface Area: 28.93

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.88

CX LogD: 8.88

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -0.33

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