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ID: ALA5279043
Max Phase: Preclinical
Molecular Formula: C30H28Br2IN3S
Molecular Weight: 622.45
Associated Items:
Representations
Canonical SMILES: CN(CCc1ccc(Br)cc1)c1ccc2nc3ccc(N(C)CCc4ccc(Br)cc4)cc3[s+]c2c1.[I-]
Standard InChI: InChI=1S/C30H28Br2N3S.HI/c1-34(17-15-21-3-7-23(31)8-4-21)25-11-13-27-29(19-25)36-30-20-26(12-14-28(30)33-27)35(2)18-16-22-5-9-24(32)10-6-22;/h3-14,19-20H,15-18H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: XJCSWBSENYMOBB-UHFFFAOYSA-M
Associated Targets(Human)
quadruplex DNA 2700 Activities
HepG2 196354 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Calf thymus DNA 4845 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 |
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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: 622.45 | Molecular Weight (Monoisotopic): 620.0365 | AlogP: 8.61 | #Rotatable Bonds: 8 |
| Polar Surface Area: 19.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.44 | CX LogP: 8.18 | CX LogD: 8.18 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.13 | Np Likeness Score: -0.53 |
References
| 1. Ross J, Miron CE, Plescia J, Laplante P, McBride K, Moitessier N, Möröy T.. (2021) Targeting MYC: From understanding its biology to drug discovery., 213 [PMID:33460833] [10.1016/j.ejmech.2020.113137] |
Source
Source(1):