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ID: ALA3186144
Max Phase: Preclinical
Molecular Formula: C21H16BrN3O
Molecular Weight: 406.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Br
Standard InChI: InChI=1S/C21H16BrN3O/c1-13-6-7-15(12-17(13)22)21(26)23-16-10-8-14(9-11-16)20-24-18-4-2-3-5-19(18)25-20/h2-12H,1H3,(H,23,26)(H,24,25)
Standard InChI Key: HEDIKSSBYQJDNH-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase eta 21678 Activities
Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 406.28 | Molecular Weight (Monoisotopic): 405.0477 | AlogP: 5.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.78 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.52 | CX Basic pKa: 5.16 | CX LogP: 5.66 | CX LogD: 5.66 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: -1.53 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):