ID: ALA5274418
Chembl Id: CHEMBL5274418
Max Phase: Preclinical
Molecular Formula: C25H24ClN7
Molecular Weight: 457.97
Associated Items:
Canonical SMILES: Cc1ccn(-c2ccc(Cl)cc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1
Standard InChI: InChI=1S/C25H24ClN7/c1-15-9-10-32(31-15)21-8-6-18(26)12-19(21)23-30-20-11-16(17-13-28-24(27)29-14-17)5-7-22(20)33(23)25(2,3)4/h5-14H,1-4H3,(H2,27,28,29)
Standard InChI Key: PZHOIMQJPKQMMX-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: | 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: 457.97 | Molecular Weight (Monoisotopic): 457.1782 | AlogP: 5.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.44 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.38 | CX LogP: 4.96 | CX LogD: 4.96 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -1.32 |
| 1. Gür ZT, Çalışkan B, Banoglu E.. (2018) Drug discovery approaches targeting 5-lipoxygenase-activating protein (FLAP) for inhibition of cellular leukotriene biosynthesis., 153 [PMID:28784429] [10.1016/j.ejmech.2017.07.019] |
Source(1):
