| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2407813
Max Phase: Preclinical
Molecular Formula: C7H7N3O2
Molecular Weight: 165.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NCc2cc(O)cnc2N1
Standard InChI: InChI=1S/C7H7N3O2/c11-5-1-4-2-9-7(12)10-6(4)8-3-5/h1,3,11H,2H2,(H2,8,9,10,12)
Standard InChI Key: NBWLMSCMBRTDMA-UHFFFAOYSA-N
Associated Targets(Human)
MB Tbio Myoglobin (4 Activities)
Liver microsomes (16955 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HepG2 (196354 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
PTGS1 Cyclooxygenase-1 (5266 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Liver microsomes (8692 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 165.15 | Molecular Weight (Monoisotopic): 165.0538 | AlogP: 0.42 | #Rotatable Bonds: 0 |
| Polar Surface Area: 74.25 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.60 | CX Basic pKa: 3.56 | CX LogP: -0.07 | CX LogD: -0.10 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.52 | Np Likeness Score: 0.24 |
References
| 1. Shchepin RV, Liu W, Yin H, Zagol-Ikapitte I, Amin T, Jeong BS, Roberts LJ, Oates JA, Porter NA, Boutaud O.. (2013) Rational Design of Novel Pyridinol-Fused Ring Acetaminophen Analogues., 4 (8): [PMID:24482730] [10.1021/ml4000904] |
Source
Source(1):