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ID: ALA5218604
Max Phase: Preclinical
Molecular Formula: C26H40Cl2N4
Molecular Weight: 406.62
Associated Items:
Representations
Canonical SMILES: CCCCCCNCc1ccc2ccc3ccc(CNCCCCCC)nc3c2n1.Cl.Cl
Standard InChI: InChI=1S/C26H38N4.2ClH/c1-3-5-7-9-17-27-19-23-15-13-21-11-12-22-14-16-24(30-26(22)25(21)29-23)20-28-18-10-8-6-4-2;;/h11-16,27-28H,3-10,17-20H2,1-2H3;2*1H
Standard InChI Key: MKNVVZSYYSQDJR-UHFFFAOYSA-N
Associated Targets(Human)
quadruplex DNA 2700 Activities
A549 127892 Activities
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NCI-H1299 3248 Activities
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NHDF 1164 Activities
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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 |
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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: 406.62 | Molecular Weight (Monoisotopic): 406.3096 | AlogP: 6.12 | #Rotatable Bonds: 14 |
| Polar Surface Area: 49.84 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.29 | CX LogP: 5.99 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.25 | Np Likeness Score: -0.32 |
References
| 1. Figueiredo J, Carreira-Barral I, Quesada R, Mergny JL, Cruz C.. (2022) Synthesis and evaluation of 2,9-disubstituted-1,10-phenanthroline derivatives as G-quadruplex binders., 73 [PMID:36208542] [10.1016/j.bmc.2022.116971] |
Source
Source(1):