ID: ALA1304920
Chembl Id: CHEMBL1304920
PubChem CID: 3135685
Max Phase: Preclinical
Molecular Formula: C15H21NO3
Molecular Weight: 263.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(OCC(=O)NCC2CCCO2)c1C
Standard InChI: InChI=1S/C15H21NO3/c1-11-5-3-7-14(12(11)2)19-10-15(17)16-9-13-6-4-8-18-13/h3,5,7,13H,4,6,8-10H2,1-2H3,(H,16,17)
Standard InChI Key: UPMPQBZVCYDMQF-UHFFFAOYSA-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: 263.34 | Molecular Weight (Monoisotopic): 263.1521 | AlogP: 1.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -1.43 |
| 1. PubChem BioAssay data set, |
Source(1):
