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ID: ALA1578274
Max Phase: Preclinical
Molecular Formula: C16H15BrN2O5
Molecular Weight: 395.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCC(=O)NNC(=O)COc1ccc2ccccc2c1Br
Standard InChI: InChI=1S/C16H15BrN2O5/c17-16-11-4-2-1-3-10(11)5-6-12(16)24-9-14(21)19-18-13(20)7-8-15(22)23/h1-6H,7-9H2,(H,18,20)(H,19,21)(H,22,23)
Standard InChI Key: UJRZEIOSYLWMKO-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 395.21 | Molecular Weight (Monoisotopic): 394.0164 | AlogP: 1.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.73 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.72 | CX Basic pKa: | CX LogP: 1.48 | CX LogD: -1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -1.06 |
References
| 1. PubChem BioAssay data set, |
