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ID: ALA3191608
Max Phase: Preclinical
Molecular Formula: C20H21N3O5S
Molecular Weight: 415.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1ccccc1C(=O)O)c1cccc(S(=O)(=O)N2CCCCC2)c1
Standard InChI: InChI=1S/C20H21N3O5S/c24-19(22-21-14-16-7-2-3-10-18(16)20(25)26)15-8-6-9-17(13-15)29(27,28)23-11-4-1-5-12-23/h2-3,6-10,13-14H,1,4-5,11-12H2,(H,22,24)(H,25,26)/b21-14+
Standard InChI Key: GZNLBSUPNVQJNF-KGENOOAVSA-N
Associated Targets(Human)
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
Geminin 128009 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 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: 415.47 | Molecular Weight (Monoisotopic): 415.1202 | AlogP: 2.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.14 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.47 | CX Basic pKa: 0.57 | CX LogP: 2.52 | CX LogD: -0.86 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -1.96 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):