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ID: ALA3797570
Max Phase: Preclinical
Molecular Formula: C21H12BrCl2N3O2
Molecular Weight: 489.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Nc2ccc(Br)cc2[C@]12ON=C(c1cccc(Cl)c1)N2c1cccc(Cl)c1
Standard InChI: InChI=1S/C21H12BrCl2N3O2/c22-13-7-8-18-17(10-13)21(20(28)25-18)27(16-6-2-5-15(24)11-16)19(26-29-21)12-3-1-4-14(23)9-12/h1-11H,(H,25,28)/t21-/m0/s1
Standard InChI Key: YGWNEVQVVZQISY-NRFANRHFSA-N
Associated Targets(Human)
HepG2 (196354 Activities)
TP53 Tchem Tumour suppressor p53/oncoprotein Mdm2 (2075 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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HCT-116 (91556 Activities)
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Plasma (7708 Activities)
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Associated Targets(non-human)
Liver microsome (4459 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: 489.16 | Molecular Weight (Monoisotopic): 486.9490 | AlogP: 5.76 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.36 | CX Basic pKa: | CX LogP: 6.96 | CX LogD: 6.96 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -0.73 |
References
| 1. Ribeiro CJA, Amaral JD, Rodrigues CMP, Moreira R, Santos MMM. (2016) Spirooxadiazoline oxindoles with promising in vitro antitumor activities, 7 (3): [10.1039/C5MD00450K] |
Source
Source(1):