ID: ALA3640642
Chembl Id: CHEMBL3640642
PubChem CID: 44464370
Max Phase: Preclinical
Molecular Formula: C17H21N9O
Molecular Weight: 367.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCN(C3CCC3)CC2)ncn1
Standard InChI: InChI=1S/C17H21N9O/c27-17-14(25-5-4-20-22-25)11-21-26(17)16-10-15(18-12-19-16)24-8-6-23(7-9-24)13-2-1-3-13/h4-5,10-13,21H,1-3,6-9H2
Standard InChI Key: WIMZEUVQQDDDSS-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: 367.42 | Molecular Weight (Monoisotopic): 367.1869 | AlogP: 0.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.76 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.16 | CX Basic pKa: 7.79 | CX LogP: -0.66 | CX LogD: -0.48 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -1.54 |
| 1. (2013) Substituted dihydropyrazolones and their use, |
Source(1):
