ID: ALA3561273
Chembl Id: CHEMBL3561273
PubChem CID: 136141464
Max Phase: Preclinical
Molecular Formula: C32H31F6N3O5
Molecular Weight: 651.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(NCc2cc(OC)c(OC)c(OC)c2)=NC1c1ccccc1C(F)(F)F
Standard InChI: InChI=1S/C32H31F6N3O5/c1-18-26(29(42)46-5)27(22-11-6-7-12-23(22)32(36,37)38)40-30(41(18)17-19-9-8-10-21(13-19)31(33,34)35)39-16-20-14-24(43-2)28(45-4)25(15-20)44-3/h6-15,27H,16-17H2,1-5H3,(H,39,40)
Standard InChI Key: NQFPBDXHJVEPEB-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: 651.60 | Molecular Weight (Monoisotopic): 651.2168 | AlogP: 6.90 | #Rotatable Bonds: 9 |
| Polar Surface Area: 81.62 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.71 | CX LogP: 6.34 | CX LogD: 4.28 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.20 | Np Likeness Score: -0.80 |
| 1. PubChem BioAssay data set, |
Source(1):
