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ID: ALA2145261
Max Phase: Preclinical
Molecular Formula: C27H27N3O3
Molecular Weight: 441.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(C(=O)NC(C)(C)C)n2c(=O)c(-c3ccccc3)nc3ccccc32)cc1
Standard InChI: InChI=1S/C27H27N3O3/c1-27(2,3)29-25(31)24(19-14-16-20(33-4)17-15-19)30-22-13-9-8-12-21(22)28-23(26(30)32)18-10-6-5-7-11-18/h5-17,24H,1-4H3,(H,29,31)
Standard InChI Key: KADJTQXLXQXLII-UHFFFAOYSA-N
Associated Targets(Human)
Glucagon-like peptide 1 receptor 111429 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
ATP-dependent Clp protease proteolytic subunit 20705 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: 441.53 | Molecular Weight (Monoisotopic): 441.2052 | AlogP: 4.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -0.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):