| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4742969
Max Phase: Preclinical
Molecular Formula: C23H12N4O
Molecular Weight: 360.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1c2cccnc2-c2nc(-c3ccccn3)cc3c2c1nc1ccccc13
Standard InChI: InChI=1S/C23H12N4O/c28-23-14-7-5-11-25-20(14)21-19-15(12-18(27-21)17-9-3-4-10-24-17)13-6-1-2-8-16(13)26-22(19)23/h1-12H
Standard InChI Key: ABYZQLNEHFFRNI-UHFFFAOYSA-N
Associated Targets(Human)
SK-MEL-2 46422 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 360.38 | Molecular Weight (Monoisotopic): 360.1011 | AlogP: 4.45 | #Rotatable Bonds: 1 |
| Polar Surface Area: 68.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.95 | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: 0.04 |
References
| 1. Nakano, Takumi, Takeda, Shunichi, Brown, J.B.. (2020) Active learning effectively identifies a minimal set of maximally informative and asymptotically performant cytotoxic structure-activity patterns in NCI-60 cell lines, 11 (9): [PMID:33479700] [10.1039/d0md00110d] |
Source
Source(1):