| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270379
Max Phase: Preclinical
Molecular Formula: C16H14N2O2
Molecular Weight: 266.30
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1C
Standard InChI: InChI=1S/C16H14N2O2/c1-10-9-11(7-8-14(10)20-2)15-17-13-6-4-3-5-12(13)16(19)18-15/h3-9H,1-2H3,(H,17,18,19)
Standard InChI Key: YKYUTWOOJLTDDY-UHFFFAOYSA-N
Associated Targets(Human)
TUBB4B Tclin Tubulin (5180 Activities)
PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 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: | 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: 266.30 | Molecular Weight (Monoisotopic): 266.1055 | AlogP: 2.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.98 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.97 | CX Basic pKa: 4.48 | CX LogP: 2.98 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: -0.87 |
References
| 1. Zheng L, Ren R, Sun X, Zou Y, Shi Y, Di B, Niu MM.. (2021) Discovery of a Dual Tubulin and Poly(ADP-Ribose) Polymerase-1 Inhibitor by Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, and Biological Evaluation., 64 (21.0): [PMID:34670362] [10.1021/acs.jmedchem.1c00932] |
Source
Source(1):