ID: ALA1389260
Chembl Id: CHEMBL1389260
PubChem CID: 3572814
Max Phase: Preclinical
Molecular Formula: C24H22N4O4
Molecular Weight: 430.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCO)c1cc(-c2cc(C(=O)NCCO)c3ccccc3n2)nc2ccccc12
Standard InChI: InChI=1S/C24H22N4O4/c29-11-9-25-23(31)17-13-21(27-19-7-3-1-5-15(17)19)22-14-18(24(32)26-10-12-30)16-6-2-4-8-20(16)28-22/h1-8,13-14,29-30H,9-12H2,(H,25,31)(H,26,32)
Standard InChI Key: CFYCLLUGGRSIQV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 430.46 | Molecular Weight (Monoisotopic): 430.1641 | AlogP: 1.89 | #Rotatable Bonds: 7 |
| Polar Surface Area: 124.44 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.08 | CX LogP: 1.48 | CX LogD: 1.48 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.35 | Np Likeness Score: -0.66 |
| 1. PubChem BioAssay data set, |
Source(1):
