Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3964309
Max Phase: Preclinical
Molecular Formula: C16H12FN5O
Molecular Weight: 309.30
Molecule Type: Small molecule
Associated Items:
ID: ALA3964309
Max Phase: Preclinical
Molecular Formula: C16H12FN5O
Molecular Weight: 309.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccc(CNc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1
Standard InChI: InChI=1S/C16H12FN5O/c17-12-4-1-10(2-5-12)8-18-16-22-21-15(23-16)11-3-6-13-14(7-11)20-9-19-13/h1-7,9H,8H2,(H,18,22)(H,19,20)
Standard InChI Key: FDYFMOKHZPZUKF-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: 309.30 | Molecular Weight (Monoisotopic): 309.1026 | AlogP: 3.36 | #Rotatable Bonds: 4 |
Polar Surface Area: 79.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 10.64 | CX Basic pKa: 5.47 | CX LogP: 2.29 | CX LogD: 2.29 |
Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -1.84 |
1. (2015) Inhibitors of glutaminyl cyclase, |
Source(1):