ID: ALA3298700
Chembl Id: CHEMBL3298700
PubChem CID: 90645403
Max Phase: Preclinical
Molecular Formula: C20H19NO3
Molecular Weight: 321.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccc2ccccc2c1)NC1=C(C(=O)O)CCCC1
Standard InChI: InChI=1S/C20H19NO3/c22-19(21-18-8-4-3-7-17(18)20(23)24)12-10-14-9-11-15-5-1-2-6-16(15)13-14/h1-2,5-6,9-13H,3-4,7-8H2,(H,21,22)(H,23,24)/b12-10+
Standard InChI Key: BJWHTOJATAKVQX-ZRDIBKRKSA-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: 321.38 | Molecular Weight (Monoisotopic): 321.1365 | AlogP: 3.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.41 | CX Basic pKa: ┄ | CX LogP: 3.44 | CX LogD: 0.04 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: -0.01 |
| 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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