ID: ALA4437072
Chembl Id: CHEMBL4437072
PubChem CID: 155512295
Max Phase: Preclinical
Molecular Formula: C18H18N2O2
Molecular Weight: 294.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1nc(C)c(/C=C/C(=O)/C=C/c2ccccc2O)nc1C
Standard InChI: InChI=1S/C18H18N2O2/c1-12-13(2)20-17(14(3)19-12)11-10-16(21)9-8-15-6-4-5-7-18(15)22/h4-11,22H,1-3H3/b9-8+,11-10+
Standard InChI Key: NEZSBLYFMNLOBZ-BNFZFUHLSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 294.35 | Molecular Weight (Monoisotopic): 294.1368 | AlogP: 3.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.86 | CX Basic pKa: 1.94 | CX LogP: 2.71 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: 0.13 |
| 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] |
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