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ID: ALA224072
Max Phase: Preclinical
Molecular Formula: C17H12N2
Molecular Weight: 244.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(-n3ccnc3)c3ccccc3cc2c1
Standard InChI: InChI=1S/C17H12N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)17(15)19-10-9-18-12-19/h1-12H
Standard InChI Key: FYJJOSKHOWCDQC-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
HT-29 80576 Activities
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T47D 39041 Activities
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P-glycoprotein 1 14716 Activities
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Associated Targets(non-human)
TS/A 71 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: 244.30 | Molecular Weight (Monoisotopic): 244.1000 | AlogP: 4.18 | #Rotatable Bonds: 1 |
| Polar Surface Area: 17.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.02 | CX LogP: 3.72 | CX LogD: 3.70 |
| Aromatic Rings: 4 | Heavy Atoms: 19 | QED Weighted: 0.46 | Np Likeness Score: -0.87 |
References
| 1. Vock CA, Ang WH, Scolaro C, Phillips AD, Lagopoulos L, Juillerat-Jeanneret L, Sava G, Scopelliti R, Dyson PJ.. (2007) Development of ruthenium antitumor drugs that overcome multidrug resistance mechanisms., 50 (9): [PMID:17419606] [10.1021/jm070039f] |
Source
Source(1):