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ID: ALA1906670
Max Phase: Preclinical
Molecular Formula: C14H17N3O6
Molecular Weight: 323.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C2NC(=O)NC(C)=C2[N+](=O)[O-])cc(OC)c1OC
Standard InChI: InChI=1S/C14H17N3O6/c1-7-12(17(19)20)11(16-14(18)15-7)8-5-9(21-2)13(23-4)10(6-8)22-3/h5-6,11H,1-4H3,(H2,15,16,18)
Standard InChI Key: SZSVIAXFXKZOAJ-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase eta 21678 Activities
Mothers against decapentaplegic homolog 3 68039 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: 323.31 | Molecular Weight (Monoisotopic): 323.1117 | AlogP: 1.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 111.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.15 | CX Basic pKa: | CX LogP: -0.06 | CX LogD: -0.06 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: -0.44 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):