ID: ALA292067
Chembl Id: CHEMBL292067
PubChem CID: 10498973
Max Phase: Preclinical
Molecular Formula: C16H16N2O8
Molecular Weight: 364.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
Standard InChI: InChI=1S/C16H16N2O8/c19-9-3-7(4-10(20)13(9)23)15(25)17-1-2-18-16(26)8-5-11(21)14(24)12(22)6-8/h3-6,19-24H,1-2H2,(H,17,25)(H,18,26)
Standard InChI Key: CUKAJLUIIBQEDU-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 364.31 | Molecular Weight (Monoisotopic): 364.0907 | AlogP: 0.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 179.58 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.73 | CX Basic pKa: ┄ | CX LogP: 0.10 | CX LogD: -0.08 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.27 | Np Likeness Score: -0.04 |
| 1. Brevitt SE, Tan EW.. (1997) Synthesis and in vitro evaluation of two progressive series of bifunctional polyhydroxybenzamide catechol-O-methyltransferase inhibitors., 40 (13): [PMID:9207944] [10.1021/jm9605187] |
| 2. (2015) Plasminogen activator inhibitor-1 inhibitors and methods of use thereof to modulate lipid metabolism, |
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