ID: ALA599678
Chembl Id: CHEMBL599678
Cas Number: 1186647-32-4
PubChem CID: 25199545
Max Phase: Preclinical
Molecular Formula: C15H17NO4
Molecular Weight: 275.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C(=O)NCCc2ccc(O)c(O)c2)oc1C
Standard InChI: InChI=1S/C15H17NO4/c1-9-7-14(20-10(9)2)15(19)16-6-5-11-3-4-12(17)13(18)8-11/h3-4,7-8,17-18H,5-6H2,1-2H3,(H,16,19)
Standard InChI Key: WJDKMPMCRDGFHG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 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: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.29 | CX Basic pKa: ┄ | CX LogP: 2.23 | CX LogD: 2.22 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -0.26 |
| 1. Lanier M, Sergienko E, Simão AM, Su Y, Chung T, Millán JL, Cashman JR.. (2010) Design and synthesis of selective inhibitors of placental alkaline phosphatase., 18 (2): [PMID:20031422] [10.1016/j.bmc.2009.12.012] |
| 2. PubChem BioAssay data set, |
Source(2):
