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

Names and Identifiers

Canonical SMILES: CC(C)(C)c1cc(C(C)(C)C)c2oc(C(c3ccc(Cl)cc3)c3c[nH]c4ccc([N+](=O)[O-])cc34)cc2c1

Standard InChI: InChI=1S/C31H31ClN2O3/c1-30(2,3)20-13-19-14-27(37-29(19)25(15-20)31(4,5)6)28(18-7-9-21(32)10-8-18)24-17-33-26-12-11-22(34(35)36)16-23(24)26/h7-17,28,33H,1-6H3

Standard InChI Key: KKJDYECXJWTTOD-UHFFFAOYSA-N

Molfile:

 
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M  CHG  2  35   1  37  -1
M  END

Alternative Forms

Parent:

ALA4744378
---

Associated Targets(Human)

SiHa (2051 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

C-33-A (287 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 515.05	Molecular Weight (Monoisotopic): 514.2023	AlogP: 9.25	#Rotatable Bonds: 4
Polar Surface Area: 72.07	Molecular Species: NEUTRAL	HBA: 3	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 9.22	CX LogD: 9.22
Aromatic Rings: 5	Heavy Atoms: 37	QED Weighted: 0.19	Np Likeness Score: -0.66

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