ID: ALA424265
Chembl Id: CHEMBL424265
PubChem CID: 15687220
Max Phase: Preclinical
Molecular Formula: C18H16N4O
Molecular Weight: 304.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNCCNc1ccc2ncnc3c2c1C(=O)c1ccccc1-3
Standard InChI: InChI=1S/C18H16N4O/c1-19-8-9-20-14-7-6-13-15-16(14)18(23)12-5-3-2-4-11(12)17(15)22-10-21-13/h2-7,10,19-20H,8-9H2,1H3
Standard InChI Key: SPGVCDNPEZGOIZ-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 |
|---|
| 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: 304.35 | Molecular Weight (Monoisotopic): 304.1324 | AlogP: 2.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.91 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.46 | CX LogP: 2.70 | CX LogD: 0.66 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: -0.14 |
| 1. Stefańska B, Dzieduszycka M, Martelli S, Tarasiuk J, Bontemps-Gracz M, Borowski E.. (1993) 6-[(aminoalkyl)amino]-substituted 7H-benzo[e]perimidin-7-ones as novel antineoplastic agents. Synthesis and biological evaluation., 36 (1): [PMID:8421288] [10.1021/jm00053a005] |
Source(1):
