| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4750550
Max Phase: Preclinical
Molecular Formula: C25H15N3O
Molecular Weight: 373.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cc3c4c(nc5ccccc53)C(=O)c3cccnc3-c4n2)cc1
Standard InChI: InChI=1S/C25H15N3O/c1-14-8-10-15(11-9-14)20-13-18-16-5-2-3-7-19(16)27-24-21(18)23(28-20)22-17(25(24)29)6-4-12-26-22/h2-13H,1H3
Standard InChI Key: LVQTTZXQIGFSMZ-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: 373.42 | Molecular Weight (Monoisotopic): 373.1215 | AlogP: 5.36 | #Rotatable Bonds: 1 |
| Polar Surface Area: 55.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.72 | CX LogP: 5.52 | CX LogD: 5.52 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.36 | Np Likeness Score: -0.07 |
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):