ID: ALA3299112
Chembl Id: CHEMBL3299112
PubChem CID: 90645409
Max Phase: Preclinical
Molecular Formula: C20H19ClN2O4
Molecular Weight: 386.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2nc(Cl)c(/C=C/C(=O)NC3=C(C(=O)O)CCCC3)cc2c1
Standard InChI: InChI=1S/C20H19ClN2O4/c1-27-14-7-8-16-13(11-14)10-12(19(21)23-16)6-9-18(24)22-17-5-3-2-4-15(17)20(25)26/h6-11H,2-5H2,1H3,(H,22,24)(H,25,26)/b9-6+
Standard InChI Key: RVNOSWCZAUWJNI-RMKNXTFCSA-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: 386.84 | Molecular Weight (Monoisotopic): 386.1033 | AlogP: 3.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.52 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.07 | CX Basic pKa: 0.46 | CX LogP: 3.28 | CX LogD: -0.19 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -0.46 |
| 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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