| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2425536
Max Phase: Preclinical
Molecular Formula: C25H17ClN2O4
Molecular Weight: 444.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(C(c2ccc(Cl)cc2)c2c(N)c3ccccc3oc2=O)c(=O)oc2ccccc12
Standard InChI: InChI=1S/C25H17ClN2O4/c26-14-11-9-13(10-12-14)19(20-22(27)15-5-1-3-7-17(15)31-24(20)29)21-23(28)16-6-2-4-8-18(16)32-25(21)30/h1-12,19H,27-28H2
Standard InChI Key: PHNXRLIEHDASOC-UHFFFAOYSA-N
Associated Targets(non-human)
Ehrlich 1318 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: 444.87 | Molecular Weight (Monoisotopic): 444.0877 | AlogP: 4.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 112.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -0.26 |
References
| 1. Hamama WS, Ibrahim ME, Metwalli AE, Zoorob HH. (2013) New synthetic approach to coumarino[4,3-b]pyridine systems and potential cytotoxic evaluation, [10.1007/s00044-013-0859-y] |
Source
Source(1):