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ID: ALA1735993
Max Phase: Preclinical
Molecular Formula: C15H17NO4
Molecular Weight: 275.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)NCCc2ccc(O)c(O)c2)c(C)o1
Standard InChI: InChI=1S/C15H17NO4/c1-9-7-12(10(2)20-9)15(19)16-6-5-11-3-4-13(17)14(18)8-11/h3-4,7-8,17-18H,5-6H2,1-2H3,(H,16,19)
Standard InChI Key: ZJHWBFYNGOYGDN-UHFFFAOYSA-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: 275.30 | Molecular Weight (Monoisotopic): 275.1158 | AlogP: 2.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.70 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.29 | CX Basic pKa: | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -0.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):