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ID: ALA3188649
Max Phase: Preclinical
Molecular Formula: C19H18N6OS
Molecular Weight: 378.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c2ccccc2nc2sc(Nc3cccc(N4CCNCC4)c3)nn12
Standard InChI: InChI=1S/C19H18N6OS/c26-17-15-6-1-2-7-16(15)22-19-25(17)23-18(27-19)21-13-4-3-5-14(12-13)24-10-8-20-9-11-24/h1-7,12,20H,8-11H2,(H,21,23)
Standard InChI Key: NQKCKZPJFCEUKN-UHFFFAOYSA-N
Associated Targets(Human)
Werner syndrome ATP-dependent helicase 8824 Activities
Bloom syndrome protein 4248 Activities
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Flap endonuclease 1 12055 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: 378.46 | Molecular Weight (Monoisotopic): 378.1263 | AlogP: 2.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.56 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.89 | CX LogP: 3.53 | CX LogD: 2.04 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: -2.00 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):