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ID: ALA2139612
Max Phase: Preclinical
Molecular Formula: C18H14N6S
Molecular Weight: 346.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(NC(=S)N2Cc3ccccc3-n3nncc3C2)cc1
Standard InChI: InChI=1S/C18H14N6S/c19-9-13-5-7-15(8-6-13)21-18(25)23-11-14-3-1-2-4-17(14)24-16(12-23)10-20-22-24/h1-8,10H,11-12H2,(H,21,25)
Standard InChI Key: CTFYNZFFAXCPIF-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Associated Targets(non-human)
Putative uncharacterized protein 6616 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: 346.42 | Molecular Weight (Monoisotopic): 346.1001 | AlogP: 2.85 | #Rotatable Bonds: 1 |
| Polar Surface Area: 69.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.99 | CX Basic pKa: 0.14 | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -1.99 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):