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ID: ALA4102399
Max Phase: Preclinical
Molecular Formula: C16H11N5O3
Molecular Weight: 321.30
Molecule Type: Small molecule
Associated Items:
Representations
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
Associated Targets(Human)
BCL2 Tclin Apoptosis regulator Bcl-2 (3787 Activities)
Jurkat (10389 Activities)
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KG-1a (249 Activities)
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HeLa (62764 Activities)
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MDA-MB-231 (73002 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| 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: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| 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 |
References
| 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] |
Source
Source(1):