ID: ALA103320
Chembl Id: CHEMBL103320
PubChem CID: 13163256
Max Phase: Preclinical
Molecular Formula: C8H10N2O
Molecular Weight: 150.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(N/C=N/O)cc1
Standard InChI: InChI=1S/C8H10N2O/c1-7-2-4-8(5-3-7)9-6-10-11/h2-6,11H,1H3,(H,9,10)
Standard InChI Key: YXBJKUHHCYVRFY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 150.18 | Molecular Weight (Monoisotopic): 150.0793 | AlogP: 1.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.81 | CX Basic pKa: 2.46 | CX LogP: 1.69 | CX LogD: 1.69 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.29 | Np Likeness Score: -1.01 |
| 1. Sato M, Ishii T, Kobayashi-Matsunaga Y, Amada H, Taniguchi K, Miyata N, Kameo K.. (2001) Discovery of a N'-hydroxyphenylformamidine derivative HET0016 as a potent and selective 20-HETE synthase inhibitor., 11 (23): [PMID:11714595] [10.1016/s0960-894x(01)00614-x] |
| 2. Yuan Y, Yao H, Zhou M, Ma X, Zhou Y, Xu J, Niu M, Yin J, Zheng L, Xu S.. (2022) Identification of a Novel Potent CYP4Z1 Inhibitor Attenuating the Stemness of Breast Cancer Cells through Lead Optimization., 65 (23.0): [PMID:36414390] [10.1021/acs.jmedchem.2c01320] |
Source(1):
