ID: ALA3299008
Chembl Id: CHEMBL3299008
PubChem CID: 90683374
Max Phase: Preclinical
Molecular Formula: C19H18N2O3
Molecular Weight: 322.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccnc2ccccc12)NC1=C(C(=O)O)CCCC1
Standard InChI: InChI=1S/C19H18N2O3/c22-18(21-17-8-4-2-6-15(17)19(23)24)10-9-13-11-12-20-16-7-3-1-5-14(13)16/h1,3,5,7,9-12H,2,4,6,8H2,(H,21,22)(H,23,24)/b10-9+
Standard InChI Key: XBPMZWZDZZFZST-MDZDMXLPSA-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: 322.36 | Molecular Weight (Monoisotopic): 322.1317 | AlogP: 3.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.29 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.32 | CX Basic pKa: 4.61 | CX LogP: 1.40 | CX LogD: -0.76 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -0.29 |
| 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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