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ID: ALA1735198
Max Phase: Preclinical
Molecular Formula: C19H21N3O2
Molecular Weight: 323.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN1C(=O)/C(=N\Nc2ccccc2OC)c2ccccc21
Standard InChI: InChI=1S/C19H21N3O2/c1-3-4-13-22-16-11-7-5-9-14(16)18(19(22)23)21-20-15-10-6-8-12-17(15)24-2/h5-12,20H,3-4,13H2,1-2H3/b21-18-
Standard InChI Key: HQSMTWFFYCQUMF-UZYVYHOESA-N
Associated Targets(Human)
Alkaline phosphatase placental-like 1197 Activities
Alkaline phosphatase, tissue-nonspecific isozyme 1551 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: 323.40 | Molecular Weight (Monoisotopic): 323.1634 | AlogP: 3.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 53.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.12 | CX Basic pKa: 1.49 | CX LogP: 4.10 | CX LogD: 4.07 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -1.28 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):