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ID: ALA2134187
Max Phase: Preclinical
Molecular Formula: C28H20N4O3
Molecular Weight: 460.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(C(C(=O)NCc2ccccc2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
Standard InChI: InChI=1S/C28H20N4O3/c29-17-19-12-14-21(15-13-19)26(27(33)30-18-20-7-2-1-3-8-20)32-23-10-5-4-9-22(23)31-25(28(32)34)24-11-6-16-35-24/h1-16,26H,18H2,(H,30,33)
Standard InChI Key: GVCBOFCCISVZPO-UHFFFAOYSA-N
Associated Targets(Human)
Hepatocyte nuclear factor 4-alpha 301 Activities
Perilipin-1 234 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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: 460.49 | Molecular Weight (Monoisotopic): 460.1535 | AlogP: 4.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.21 | CX Basic pKa: | CX LogP: 4.22 | CX LogD: 4.22 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: -1.43 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):