| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5272499
Max Phase: Preclinical
Molecular Formula: C17H16N2O2
Molecular Weight: 280.33
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)Cc1ccc2[nH]c(=O)c3ccccc3c2c1
Standard InChI: InChI=1S/C17H16N2O2/c1-19(2)16(20)10-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(21)18-15/h3-9H,10H2,1-2H3,(H,18,21)
Standard InChI Key: SAMPCPXASLJTOX-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: 280.33 | Molecular Weight (Monoisotopic): 280.1212 | AlogP: 2.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: -0.88 |
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):