ID: ALA3640643
Chembl Id: CHEMBL3640643
PubChem CID: 57925071
Max Phase: Preclinical
Molecular Formula: C14H13N7O3
Molecular Weight: 327.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)C1CN(c2cc(-n3[nH]cc(-n4ccnc4)c3=O)ncn2)C1
Standard InChI: InChI=1S/C14H13N7O3/c22-13-10(19-2-1-15-8-19)4-18-21(13)12-3-11(16-7-17-12)20-5-9(6-20)14(23)24/h1-4,7-9,18H,5-6H2,(H,23,24)
Standard InChI Key: DFADBYAZNRSFSX-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: 327.30 | Molecular Weight (Monoisotopic): 327.1080 | AlogP: -0.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 121.93 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.91 | CX Basic pKa: 5.12 | CX LogP: -1.99 | CX LogD: -4.78 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -1.55 |
| 1. (2013) Substituted dihydropyrazolones and their use, |
Source(1):
