| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4546170
Max Phase: Preclinical
Molecular Formula: C34H24N2O4
Molecular Weight: 524.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(Nc2ccc(-c3ccc(Nc4ccc(C(=O)O)cc4)c4ccccc34)c3ccccc23)cc1
Standard InChI: InChI=1S/C34H24N2O4/c37-33(38)21-9-13-23(14-10-21)35-31-19-17-27(25-5-1-3-7-29(25)31)28-18-20-32(30-8-4-2-6-26(28)30)36-24-15-11-22(12-16-24)34(39)40/h1-20,35-36H,(H,37,38)(H,39,40)
Standard InChI Key: XJKTVPCHTCNERE-UHFFFAOYSA-N
Associated Targets(Human)
dsDNA 365 Activities
quadruplex DNA 2700 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 |
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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: 524.58 | Molecular Weight (Monoisotopic): 524.1736 | AlogP: 8.54 | #Rotatable Bonds: 7 |
| Polar Surface Area: 98.66 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.35 | CX Basic pKa: | CX LogP: 7.79 | CX LogD: 2.42 |
| Aromatic Rings: 6 | Heavy Atoms: 40 | QED Weighted: 0.17 | Np Likeness Score: -0.30 |
References
| 1. Chauhan A, Paul R, Debnath M, Bessi I, Mandal S, Schwalbe H, Dash J.. (2016) Synthesis of Fluorescent Binaphthyl Amines That Bind c-MYC G-Quadruplex DNA and Repress c-MYC Expression., 59 (15): [PMID:27442915] [10.1021/acs.jmedchem.6b00328] |
Source
Source(1):