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ID: ALA1475058
Max Phase: Preclinical
Molecular Formula: C26H22N4O
Molecular Weight: 406.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1noc(C)c1-c1ccc2ncnc(NCc3ccc(-c4ccccc4)cc3)c2c1
Standard InChI: InChI=1S/C26H22N4O/c1-17-25(18(2)31-30-17)22-12-13-24-23(14-22)26(29-16-28-24)27-15-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-14,16H,15H2,1-2H3,(H,27,28,29)
Standard InChI Key: WTYUMESWZXYXHB-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
FTL Ferritin light chain (43324 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 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: 406.49 | Molecular Weight (Monoisotopic): 406.1794 | AlogP: 6.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.70 | CX LogP: 5.21 | CX LogD: 5.21 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: -1.05 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):