Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA3613793
Max Phase: Preclinical
Molecular Formula: C16H14N4O
Molecular Weight: 278.31
Molecule Type: Small molecule
Associated Items:
ID: ALA3613793
Max Phase: Preclinical
Molecular Formula: C16H14N4O
Molecular Weight: 278.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccccc1CNc1ncccc1-c1ncccn1
Standard InChI: InChI=1S/C16H14N4O/c21-14-7-2-1-5-12(14)11-20-16-13(6-3-8-17-16)15-18-9-4-10-19-15/h1-10,21H,11H2,(H,17,20)
Standard InChI Key: MMKQRQTVUOSSBU-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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: 278.31 | Molecular Weight (Monoisotopic): 278.1168 | AlogP: 2.86 | #Rotatable Bonds: 4 |
Polar Surface Area: 70.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 9.23 | CX Basic pKa: 5.48 | CX LogP: 2.79 | CX LogD: 2.78 |
Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -0.80 |
1. Pollock J, Borkin D, Lund G, Purohit T, Dyguda-Kazimierowicz E, Grembecka J, Cierpicki T.. (2015) Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes., 58 (18): [PMID:26288158] [10.1021/acs.jmedchem.5b00975] |
Source(1):