ID: ALA133464
Chembl Id: CHEMBL133464
PubChem CID: 15687221
Max Phase: Preclinical
Molecular Formula: C17H14N4O
Molecular Weight: 290.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCNc1ccc2ncnc3c2c1C(=O)c1ccccc1-3
Standard InChI: InChI=1S/C17H14N4O/c18-7-8-19-13-6-5-12-14-15(13)17(22)11-4-2-1-3-10(11)16(14)21-9-20-12/h1-6,9,19H,7-8,18H2
Standard InChI Key: DSMHUADNKPPUNY-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: 290.33 | Molecular Weight (Monoisotopic): 290.1168 | AlogP: 2.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.90 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.42 | CX LogP: 2.27 | CX LogD: 0.29 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.60 | Np Likeness Score: -0.29 |
| 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):
