| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3133144
Max Phase: Preclinical
Molecular Formula: C15H9F3N2O2
Molecular Weight: 306.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1nc(-c2ccc(C(F)(F)F)cc2)n2ccccc12
Standard InChI: InChI=1S/C15H9F3N2O2/c16-15(17,18)10-6-4-9(5-7-10)13-19-12(14(21)22)11-3-1-2-8-20(11)13/h1-8H,(H,21,22)
Standard InChI Key: CYOVWWMERMEXDJ-UHFFFAOYSA-N
Associated Targets(non-human)
DNA 1199 Activities
Molecule Features
| 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 |
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: 306.24 | Molecular Weight (Monoisotopic): 306.0616 | AlogP: 3.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.00 | CX Basic pKa: 5.45 | CX LogP: 1.69 | CX LogD: 0.09 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -1.43 |
References
| 1. Kamal A, Ramakrishna G, Ramaiah MJ, Viswanath A, Rao AVS, Bagul C, Mukhopadyay D, Pushpavalli SNCVL, Pal-Bhadra M. (2013) Design, synthesis and biological evaluation of imidazo[1,5-a]pyridinePBD conjugates as potential DNA-directed alkylating agents, 4 (4): [10.1039/C2MD20219K] |
Source
Source(1):