ID: ALA1818142
Chembl Id: CHEMBL1818142
PubChem CID: 11947948
Max Phase: Preclinical
Molecular Formula: C21H17O7P
Molecular Weight: 412.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2c3ccc(=O)cc-3oc3cc(OP(=O)(O)O)ccc23)c(C)c1
Standard InChI: InChI=1S/C21H17O7P/c1-12-9-14(26-2)4-7-16(12)21-17-6-3-13(22)10-19(17)27-20-11-15(5-8-18(20)21)28-29(23,24)25/h3-11H,1-2H3,(H2,23,24,25)
Standard InChI Key: OLWRHXNPCCRHCB-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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| 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: 412.33 | Molecular Weight (Monoisotopic): 412.0712 | AlogP: 4.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.20 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.78 | CX Basic pKa: ┄ | CX LogP: 3.06 | CX LogD: -0.06 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: 0.57 |
| 1. Kawaguchi M, Hanaoka K, Komatsu T, Terai T, Nagano T.. (2011) Development of a highly selective fluorescence probe for alkaline phosphatase., 21 (17): [PMID:21482108] [10.1016/j.bmcl.2011.03.070] |
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