ID: ALA5280374
Chembl Id: CHEMBL5280374
Max Phase: Preclinical
Molecular Formula: C24H18N4O
Molecular Weight: 378.44
Associated Items:
Canonical SMILES: N#CC1=CC2(c3ccccc3NC3C=CC=CC32)N(/N=C/c2ccccc2)C1=O
Standard InChI: InChI=1S/C24H18N4O/c25-15-18-14-24(28(23(18)29)26-16-17-8-2-1-3-9-17)19-10-4-6-12-21(19)27-22-13-7-5-11-20(22)24/h1-14,16,19,21,27H/b26-16+
Standard InChI Key: RVVHEXUDEULZSZ-WGOQTCKBSA-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: | 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: 378.44 | Molecular Weight (Monoisotopic): 378.1481 | AlogP: 3.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.21 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.81 | Np Likeness Score: 0.16 |
| 1. Bora D, Kaushal A, Shankaraiah N.. (2021) Anticancer potential of spirocompounds in medicinal chemistry: A pentennial expedition., 215 [PMID:33601313] [10.1016/j.ejmech.2021.113263] |
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