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ID: ALA3208883
Max Phase: Preclinical
Molecular Formula: C21H23N3O4
Molecular Weight: 381.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C(C)=N/NC(=O)CNC(=O)/C=C\c2ccccc2)c(OC)c1
Standard InChI: InChI=1S/C21H23N3O4/c1-15(18-11-10-17(27-2)13-19(18)28-3)23-24-21(26)14-22-20(25)12-9-16-7-5-4-6-8-16/h4-13H,14H2,1-3H3,(H,22,25)(H,24,26)/b12-9-,23-15+
Standard InChI Key: FSCSXJPUJOPOGC-MBKCXNSNSA-N
Associated Targets(Human)
Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
HepG2 196354 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Heat shock factor protein 1 5445 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: 381.43 | Molecular Weight (Monoisotopic): 381.1689 | AlogP: 2.37 | #Rotatable Bonds: 8 |
| Polar Surface Area: 89.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.64 | CX Basic pKa: 1.07 | CX LogP: 1.89 | CX LogD: 1.89 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.42 | Np Likeness Score: -0.89 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):