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ID: ALA4784663
Max Phase: Preclinical
Molecular Formula: C17H11Cl2N3O
Molecular Weight: 344.20
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1Cc2cc(-c3ccnn3-c3ccc(Cl)c(Cl)c3)ccc2N1
Standard InChI: InChI=1S/C17H11Cl2N3O/c18-13-3-2-12(9-14(13)19)22-16(5-6-20-22)10-1-4-15-11(7-10)8-17(23)21-15/h1-7,9H,8H2,(H,21,23)
Standard InChI Key: HJQIQPYLWQJDPU-UHFFFAOYSA-N
Associated Targets(Human)
FaDu 1726 Activities
AMP-activated protein kinase, AMPK 12273 Activities
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40S ribosomal protein S6 86 Activities
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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 |
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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: 344.20 | Molecular Weight (Monoisotopic): 343.0279 | AlogP: 4.34 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.10 | CX Basic pKa: 1.60 | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -1.79 |
References
| 1. (2019) 3-(aryl or heteroaryl) methyleneindolin-2-one derivatives as inhibitors of cancer stem cell pathway kinases for the treatment of cancer, |
Source
Source(1):