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ID: ALA3213009
Max Phase: Preclinical
Molecular Formula: C14H16BrN3O5
Molecular Weight: 386.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCCNC(=O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2
Standard InChI: InChI=1S/C14H16BrN3O5/c1-21-4-2-3-16-13(19)14(20)18-17-7-9-5-11-12(6-10(9)15)23-8-22-11/h5-7H,2-4,8H2,1H3,(H,16,19)(H,18,20)/b17-7+
Standard InChI Key: JYIWGKXYMGLRPX-REZTVBANSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
DNA polymerase iota 116820 Activities
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HEK293 82097 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: 386.20 | Molecular Weight (Monoisotopic): 385.0273 | AlogP: 0.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.92 | CX Basic pKa: 0.53 | CX LogP: 0.89 | CX LogD: 0.89 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.33 | Np Likeness Score: -1.31 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):