Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3670784
Max Phase: Preclinical
Molecular Formula: C19H21N3O2
Molecular Weight: 323.40
Molecule Type: Small molecule
Associated Items:
ID: ALA3670784
Max Phase: Preclinical
Molecular Formula: C19H21N3O2
Molecular Weight: 323.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C/C(=N/C2CCCCCC2)O/C1=C\c1c[nH]c2ncccc12
Standard InChI: InChI=1S/C19H21N3O2/c23-16-11-18(22-14-6-3-1-2-4-7-14)24-17(16)10-13-12-21-19-15(13)8-5-9-20-19/h5,8-10,12,14H,1-4,6-7,11H2,(H,20,21)/b17-10-,22-18-
Standard InChI Key: DNUGRQWYBDXTST-GVBAHHARSA-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: 323.40 | Molecular Weight (Monoisotopic): 323.1634 | AlogP: 4.01 | #Rotatable Bonds: 2 |
Polar Surface Area: 67.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 7.98 | CX Basic pKa: 3.60 | CX LogP: 3.67 | CX LogD: 3.57 |
Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -0.39 |
1. (2014) Furanone derivative, |
Source(1):