ID: ALA3897804
Chembl Id: CHEMBL3897804
PubChem CID: 117974388
Max Phase: Preclinical
Molecular Formula: C23H24F3N3O3
Molecular Weight: 447.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CC(N)(CO)CC4)o2)cc1C(F)(F)F
Standard InChI: InChI=1S/C23H24F3N3O3/c1-13(2)31-19-6-5-16(10-18(19)23(24,25)26)21-29-28-20(32-21)15-4-3-14-7-8-22(27,12-30)11-17(14)9-15/h3-6,9-10,13,30H,7-8,11-12,27H2,1-2H3
Standard InChI Key: YCMGLCRZYQOKPX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 447.46 | Molecular Weight (Monoisotopic): 447.1770 | AlogP: 4.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 94.40 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.67 | CX LogP: 3.69 | CX LogD: 1.49 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: -0.40 |
| 1. (2016) Heterocyclic group contained amino-methanol derivative, and salt, synthetic method and use thereof, |
Source(1):
