ID: ALA3297799
Chembl Id: CHEMBL3297799
PubChem CID: 90682776
Max Phase: Preclinical
Molecular Formula: C17H16BrNO5
Molecular Weight: 394.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1cc2c(cc1Br)OCO2)NC1=C(C(=O)O)CCCC1
Standard InChI: InChI=1S/C17H16BrNO5/c18-12-8-15-14(23-9-24-15)7-10(12)5-6-16(20)19-13-4-2-1-3-11(13)17(21)22/h5-8H,1-4,9H2,(H,19,20)(H,21,22)/b6-5+
Standard InChI Key: SUKSRMSXXNDRGA-AATRIKPKSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 394.22 | Molecular Weight (Monoisotopic): 393.0212 | AlogP: 3.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.86 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.39 | CX Basic pKa: ┄ | CX LogP: 2.85 | CX LogD: -0.67 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -0.09 |
| 1. Bobileva O, Bokaldere R, Gailite V, Kaula I, Ikaunieks M, Duburs G, Petrovska R, Mandrika I, Klovins J, Loza E.. (2014) Synthesis and evaluation of (E)-2-(acrylamido)cyclohex-1-enecarboxylic acid derivatives as HCA1, HCA2, and HCA3 receptor agonists., 22 (14): [PMID:24864041] [10.1016/j.bmc.2014.05.011] |
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