Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA63052
Max Phase: Preclinical
Molecular Formula: C17H18N2O6
Molecular Weight: 346.34
Molecule Type: Small molecule
Associated Items:
ID: ALA63052
Max Phase: Preclinical
Molecular Formula: C17H18N2O6
Molecular Weight: 346.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCCNC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C17H18N2O6/c20-12-4-2-10(8-14(12)22)16(24)18-6-1-7-19-17(25)11-3-5-13(21)15(23)9-11/h2-5,8-9,20-23H,1,6-7H2,(H,18,24)(H,19,25)
Standard InChI Key: ORSDFVQUISPDOF-UHFFFAOYSA-N
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: 346.34 | Molecular Weight (Monoisotopic): 346.1165 | AlogP: 1.06 | #Rotatable Bonds: 6 |
Polar Surface Area: 139.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
#RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 8.15 | CX Basic pKa: | CX LogP: 0.77 | CX LogD: 0.70 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.34 | Np Likeness Score: -0.15 |
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] |
Source(1):