| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4449505
Max Phase: Preclinical
Molecular Formula: C18H17N3O3
Molecular Weight: 323.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc(C)c(/C=C/C(=O)/C=C/c2ccccc2[N+](=O)[O-])nc1C
Standard InChI: InChI=1S/C18H17N3O3/c1-12-13(2)20-17(14(3)19-12)11-10-16(22)9-8-15-6-4-5-7-18(15)21(23)24/h4-11H,1-3H3/b9-8+,11-10+
Standard InChI Key: SCMXESQSYFGNKT-BNFZFUHLSA-N
Associated Targets(Human)
A549/CDDP 63 Activities
A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 323.35 | Molecular Weight (Monoisotopic): 323.1270 | AlogP: 3.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.94 | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.48 | Np Likeness Score: -0.65 |
References
| 1. Ai Y, Zhu B, Ren C, Kang F, Li J, Huang Z, Lai Y, Peng S, Ding K, Tian J, Zhang Y.. (2016) Discovery of New Monocarbonyl Ligustrazine-Curcumin Hybrids for Intervention of Drug-Sensitive and Drug-Resistant Lung Cancer., 59 (5): [PMID:26891099] [10.1021/acs.jmedchem.5b01203] |
Source
Source(1):