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ID: ALA4437745
Max Phase: Preclinical
Molecular Formula: C16H10ClFN2OS
Molecular Weight: 332.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1ccc(F)cc1)c1sc2ccccc2c1Cl
Standard InChI: InChI=1S/C16H10ClFN2OS/c17-14-12-3-1-2-4-13(12)22-15(14)16(21)20-19-9-10-5-7-11(18)8-6-10/h1-9H,(H,20,21)/b19-9+
Standard InChI Key: HKDJTVMYSCJBFN-DJKKODMXSA-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: 332.79 | Molecular Weight (Monoisotopic): 332.0186 | AlogP: 4.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.46 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: 0.86 | CX LogP: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.56 | Np Likeness Score: -2.46 |
References
| 1. (2017) Small molecule inhibitors of 8-oxoguanine dna glycosylase-1 (ogg1), |
Source
Source(1):