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ID: ALA4060669
Max Phase: Preclinical
Molecular Formula: C14H21ClN2O5
Molecular Weight: 296.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1c(O)c(=O)ccn1CCOC(=O)CCC(=O)CN.Cl
Standard InChI: InChI=1S/C14H20N2O5.ClH/c1-2-11-14(20)12(18)5-6-16(11)7-8-21-13(19)4-3-10(17)9-15;/h5-6,20H,2-4,7-9,15H2,1H3;1H
Standard InChI Key: OUYVYVJXWGQSHJ-UHFFFAOYSA-N
Associated Targets(Human)
MCF7R 214 Activities
MCF7 126967 Activities
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KB 17409 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 296.32 | Molecular Weight (Monoisotopic): 296.1372 | AlogP: -0.03 | #Rotatable Bonds: 8 |
| Polar Surface Area: 111.62 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.54 | CX Basic pKa: 7.83 | CX LogP: 0.12 | CX LogD: -0.45 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.65 | Np Likeness Score: -0.17 |
References
| 1. Battah S, Hider RC, MacRobert AJ, Dobbin PS, Zhou T.. (2017) Hydroxypyridinone and 5-Aminolaevulinic Acid Conjugates for Photodynamic Therapy., 60 (8): [PMID:28363026] [10.1021/acs.jmedchem.7b00346] |
Source
Source(1):