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5-(1H-Indol-3-yl)-N-(2-nitrophenyl)-1,3,4-oxadiazol-2-amine

ID: ALA4102399

Chembl Id: CHEMBL4102399

PubChem CID: 137659638

Max Phase: Preclinical

Molecular Formula: C16H11N5O3

Molecular Weight: 321.30

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=[N+]([O-])c1ccccc1Nc1nnc(-c2c[nH]c3ccccc23)o1

Standard InChI: InChI=1S/C16H11N5O3/c22-21(23)14-8-4-3-7-13(14)18-16-20-19-15(24-16)11-9-17-12-6-2-1-5-10(11)12/h1-9,17H,(H,18,20)

Standard InChI Key: KMBFUJJRYOMMRA-UHFFFAOYSA-N

BCL2 Tclin Apoptosis regulator Bcl-2 (3787 Activities)

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

Jurkat (10389 Activities)

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

KG-1a (249 Activities)

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

HeLa (62764 Activities)

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

MDA-MB-231 (73002 Activities)

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

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

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

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

Molecular Weight: 321.30	Molecular Weight (Monoisotopic): 321.0862	AlogP: 3.87	#Rotatable Bonds: 4
Polar Surface Area: 109.88	Molecular Species: ACID	HBA: 6	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 4.48	CX Basic pKa: ┄	CX LogP: 4.44	CX LogD: 2.85
Aromatic Rings: 4	Heavy Atoms: 24	QED Weighted: 0.44	Np Likeness Score: -1.58

1. Hamdy R, Ziedan NI, Ali S, Bordoni C, El-Sadek M, Lashin E, Brancale A, Jones AT, Westwell AD.. (2017) Synthesis and evaluation of 5-(1H-indol-3-yl)-N-aryl-1,3,4-oxadiazol-2-amines as Bcl-2 inhibitory anticancer agents., 27 (4): [PMID:28087272] [10.1016/j.bmcl.2016.12.061]
2. Liu T, Wu Z, He Y, Xiao Y, Xia C.. (2020) Single and dual target inhibitors based on Bcl-2: Promising anti-tumor agents for cancer therapy., 201 [PMID:32563811] [10.1016/j.ejmech.2020.112446]

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