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ID: ALA2137664
Max Phase: Preclinical
Molecular Formula: C29H21N3O4
Molecular Weight: 475.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccccc1)C(c1cc2ccccc2o1)n1c(=O)c(-c2ccco2)nc2ccccc21
Standard InChI: InChI=1S/C29H21N3O4/c33-28(30-18-19-9-2-1-3-10-19)27(25-17-20-11-4-7-14-23(20)36-25)32-22-13-6-5-12-21(22)31-26(29(32)34)24-15-8-16-35-24/h1-17,27H,18H2,(H,30,33)
Standard InChI Key: OOPDGPQJKBRAOS-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: 475.50 | Molecular Weight (Monoisotopic): 475.1532 | AlogP: 5.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.32 | CX Basic pKa: | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 6 | Heavy Atoms: 36 | QED Weighted: 0.35 | Np Likeness Score: -1.07 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):