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ID: ALA4564367
Max Phase: Preclinical
Molecular Formula: C13H15BrN2O
Molecular Weight: 295.18
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NN=C1CCCCC1)c1ccc(Br)cc1
Standard InChI: InChI=1S/C13H15BrN2O/c14-11-8-6-10(7-9-11)13(17)16-15-12-4-2-1-3-5-12/h6-9H,1-5H2,(H,16,17)
Standard InChI Key: MYANQCMUOIPHBP-UHFFFAOYSA-N
Associated Targets(Human)
OGG1 Tchem N-glycosylase/DNA lyase (81 Activities)
NEIL1 Tbio Endonuclease 8-like 1 (41 Activities)
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NTHL1 Tbio Endonuclease III-like protein 1 (51 Activities)
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Associated Targets(non-human)
mutM Formamidopyrimidine-DNA glycosylase (36 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: 295.18 | Molecular Weight (Monoisotopic): 294.0368 | AlogP: 3.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.44 | CX Basic pKa: 0.95 | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.83 | Np Likeness Score: -1.47 |
References
| 1. (2017) Small molecule inhibitors of 8-oxoguanine dna glycosylase-1 (ogg1), |
Source
Source(1):