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ID: ALA1392975
Max Phase: Preclinical
Molecular Formula: C15H21BrN2O3
Molecular Weight: 357.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(OCC(=O)NCCN2CCOCC2)ccc1Br
Standard InChI: InChI=1S/C15H21BrN2O3/c1-12-10-13(2-3-14(12)16)21-11-15(19)17-4-5-18-6-8-20-9-7-18/h2-3,10H,4-9,11H2,1H3,(H,17,19)
Standard InChI Key: GAZBNXDQGJAXMV-UHFFFAOYSA-N
Associated Targets(Human)
MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
HBB Tbio Hemoglobin beta chain (329 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 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: 357.25 | Molecular Weight (Monoisotopic): 356.0736 | AlogP: 1.58 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.07 | CX LogP: 1.79 | CX LogD: 1.77 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.84 | Np Likeness Score: -2.07 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):