ID: ALA1736975
Chembl Id: CHEMBL1736975
Cas Number: 16899-81-3
PubChem CID: 2830496
Max Phase: Preclinical
Molecular Formula: C11H16ClNO3
Molecular Weight: 209.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)NCC(=O)c1ccc(O)c(O)c1.Cl
Standard InChI: InChI=1S/C11H15NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,12-14H,6H2,1-2H3;1H
Standard InChI Key: IUNGEEAXDFWWSQ-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 209.25 | Molecular Weight (Monoisotopic): 209.1052 | AlogP: 1.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.56 | CX Basic pKa: 8.35 | CX LogP: 0.53 | CX LogD: 0.38 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.52 | Np Likeness Score: 0.16 |
| 1. PubChem BioAssay data set, |
Source(1):
