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ID: ALA3190313
Max Phase: Preclinical
Molecular Formula: C25H29N3O9S
Molecular Weight: 547.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\OCC(=O)OC(C)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C25H29N3O9S/c1-16-4-6-20(13-23(16)38(31,32)28-8-10-33-11-9-28)26-25(30)18(3)37-24(29)14-36-27-17(2)19-5-7-21-22(12-19)35-15-34-21/h4-7,12-13,18H,8-11,14-15H2,1-3H3,(H,26,30)/b27-17+
Standard InChI Key: PJLOUSRBKGKTEV-WPWMEQJKSA-N
Associated Targets(Human)
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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
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Properties
| Molecular Weight: 547.59 | Molecular Weight (Monoisotopic): 547.1625 | AlogP: 2.06 | #Rotatable Bonds: 9 |
| Polar Surface Area: 142.06 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.67 | CX Basic pKa: 2.49 | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.28 | Np Likeness Score: -1.78 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):