ID: ALA3640753
Chembl Id: CHEMBL3640753
PubChem CID: 59280209
Max Phase: Preclinical
Molecular Formula: C15H11N5O
Molecular Weight: 277.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccnc(-n2[nH]cc(-c3cncc(C#N)c3)c2=O)c1
Standard InChI: InChI=1S/C15H11N5O/c1-10-2-3-18-14(4-10)20-15(21)13(9-19-20)12-5-11(6-16)7-17-8-12/h2-5,7-9,19H,1H3
Standard InChI Key: JAGAZUUNNHQHFU-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: 277.29 | Molecular Weight (Monoisotopic): 277.0964 | AlogP: 1.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.36 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.94 | CX Basic pKa: 5.33 | CX LogP: 0.92 | CX LogD: 0.23 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -1.44 |
| 1. (2013) Substituted dipyridyl-dihydropyrazolones and use thereof, |
Source(1):
