ID: ALA5283430
Chembl Id: CHEMBL5283430
Max Phase: Preclinical
Molecular Formula: C27H30N6O
Molecular Weight: 454.58
Associated Items:
Canonical SMILES: CC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1ccc(-c2ccc(C(C)(C)O)nn2)cn1
Standard InChI: InChI=1S/C27H30N6O/c1-17(2)27(5,21-9-6-18(7-10-21)20-15-30-25(28)31-16-20)24-12-8-19(14-29-24)22-11-13-23(33-32-22)26(3,4)34/h6-17,34H,1-5H3,(H2,28,30,31)
Standard InChI Key: UOLSNOSGOARORW-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: 454.58 | Molecular Weight (Monoisotopic): 454.2481 | AlogP: 4.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.70 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.77 | CX Basic pKa: 3.71 | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: -0.58 |
| 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] |
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