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ID: ALA4565326
Max Phase: Preclinical
Molecular Formula: C44H48N6O2
Molecular Weight: 692.91
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CCCNC(=O)c1ccc(Nc2ccc(-c3ccc(Nc4ccc(C(=O)NCCCN(C)C)cc4)c4ccccc34)c3ccccc23)cc1
Standard InChI: InChI=1S/C44H48N6O2/c1-49(2)29-9-27-45-43(51)31-15-19-33(20-16-31)47-41-25-23-37(35-11-5-7-13-39(35)41)38-24-26-42(40-14-8-6-12-36(38)40)48-34-21-17-32(18-22-34)44(52)46-28-10-30-50(3)4/h5-8,11-26,47-48H,9-10,27-30H2,1-4H3,(H,45,51)(H,46,52)
Standard InChI Key: PSTWCTVAHWJTTA-UHFFFAOYSA-N
Associated Targets(Human)
quadruplex DNA 2700 Activities
dsDNA 365 Activities
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HeLa 62764 Activities
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A549 127892 Activities
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Associated Targets(non-human)
C2C12 756 Activities
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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: 692.91 | Molecular Weight (Monoisotopic): 692.3839 | AlogP: 8.51 | #Rotatable Bonds: 15 |
| Polar Surface Area: 88.74 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.60 | CX LogP: 6.79 | CX LogD: 3.00 |
| Aromatic Rings: 6 | Heavy Atoms: 52 | QED Weighted: 0.08 | Np Likeness Score: -0.55 |
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):