ID: ALA1902564
Chembl Id: CHEMBL1902564
Cas Number: 1312782-39-0
PubChem CID: 56593028
Max Phase: Preclinical
Molecular Formula: C19H18N4O2
Molecular Weight: 334.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(N1CCCC1)n1ncc(-c2ccc(Oc3ccccc3)cc2)n1
Standard InChI: InChI=1S/C19H18N4O2/c24-19(22-12-4-5-13-22)23-20-14-18(21-23)15-8-10-17(11-9-15)25-16-6-2-1-3-7-16/h1-3,6-11,14H,4-5,12-13H2
Standard InChI Key: UTTRPEVIXPGSLP-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: 334.38 | Molecular Weight (Monoisotopic): 334.1430 | AlogP: 3.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -0.93 |
| 1. PubChem BioAssay data set, |
Source(1):
