ID: ALA3917286
Chembl Id: CHEMBL3917286
PubChem CID: 9892002
Max Phase: Preclinical
Molecular Formula: C26H20F4N4O2
Molecular Weight: 496.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1cccc(C(F)(F)F)c1)NC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)C1CC1
Standard InChI: InChI=1S/C26H20F4N4O2/c27-17-10-12-19(13-11-17)34-23(32-21-7-2-1-6-20(21)24(34)35)22(15-8-9-15)33-25(36)31-18-5-3-4-16(14-18)26(28,29)30/h1-7,10-15,22H,8-9H2,(H2,31,33,36)
Standard InChI Key: QURHJZNZUKVMFY-UHFFFAOYSA-N
| 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: 496.46 | Molecular Weight (Monoisotopic): 496.1522 | AlogP: 5.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.26 | CX Basic pKa: 0.37 | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.34 | Np Likeness Score: -1.60 |
| 1. (2015) Mediators of hedgehog signaling pathways, compositions and uses related thereto, |
Source(1):
