3-((5,7-di-tert-butylbenzofuran-2-yl)(4-methoxyphenyl)methyl)-5-nitro-1H-indole

ID: ALA4781792

PubChem CID: 162664832

Max Phase: Preclinical

Molecular Formula: C32H34N2O4

Molecular Weight: 510.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(c2cc3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1

Standard InChI:  InChI=1S/C32H34N2O4/c1-31(2,3)21-14-20-15-28(38-30(20)26(16-21)32(4,5)6)29(19-8-11-23(37-7)12-9-19)25-18-33-27-13-10-22(34(35)36)17-24(25)27/h8-18,29,33H,1-7H3

Standard InChI Key:  QQEKCABVSUQNHY-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  35   1  37  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4781792

   ---

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: 510.63

Molecular Weight (Monoisotopic): 510.2519

AlogP: 8.61

#Rotatable Bonds: 5

Polar Surface Area: 81.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.46

CX LogD: 8.46

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -0.51

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