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ID: ALA1964471
Max Phase: Preclinical
Molecular Formula: C15H13N3O2S
Molecular Weight: 299.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccnc(SC2CC(=O)N(c3ccccc3)C2=O)n1
Standard InChI: InChI=1S/C15H13N3O2S/c1-10-7-8-16-15(17-10)21-12-9-13(19)18(14(12)20)11-5-3-2-4-6-11/h2-8,12H,9H2,1H3
Standard InChI Key: CCEISIZHLQOEQT-UHFFFAOYSA-N
Associated Targets(Human)
Polyadenylate-binding protein 1 2615 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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: 299.36 | Molecular Weight (Monoisotopic): 299.0728 | AlogP: 2.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.91 | CX Basic pKa: 2.56 | CX LogP: 1.87 | CX LogD: 1.87 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: -1.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):