ID: ALA3642645
Chembl Id: CHEMBL3642645
PubChem CID: 57925076
Max Phase: Preclinical
Molecular Formula: C14H13N9O2
Molecular Weight: 339.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1cn(-c2c[nH]n(-c3cc(N4CCCCO4)ncn3)c2=O)nn1
Standard InChI: InChI=1S/C14H13N9O2/c15-6-10-8-21(20-19-10)11-7-18-23(14(11)24)13-5-12(16-9-17-13)22-3-1-2-4-25-22/h5,7-9,18H,1-4H2
Standard InChI Key: ATEFTDCBWMSSGW-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: 339.32 | Molecular Weight (Monoisotopic): 339.1192 | AlogP: -0.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 130.54 | Molecular Species: ACID | HBA: 10 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.20 | CX Basic pKa: 4.51 | CX LogP: 0.58 | CX LogD: -0.33 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.39 |
| 1. (2013) Substituted dihydropyrazolones and their use, |
Source(1):
