| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2355093
Max Phase: Preclinical
Molecular Formula: C24H28FN5O4
Molecular Weight: 469.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cn(CC[C@@H]3CC[C@H](NC(=O)Nc4ccc(F)cc4)[C@H](CO)O3)nn2)cc1
Standard InChI: InChI=1S/C24H28FN5O4/c1-33-19-8-2-16(3-9-19)22-14-30(29-28-22)13-12-20-10-11-21(23(15-31)34-20)27-24(32)26-18-6-4-17(25)5-7-18/h2-9,14,20-21,23,31H,10-13,15H2,1H3,(H2,26,27,32)/t20-,21-,23-/m0/s1
Standard InChI Key: KRKKQZQOOOXOMI-FUDKSRODSA-N
Associated Targets(Human)
A549 127892 Activities
Associated Targets(non-human)
Vero 26788 Activities
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BHK-21 725 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 469.52 | Molecular Weight (Monoisotopic): 469.2125 | AlogP: 3.21 | #Rotatable Bonds: 8 |
| Polar Surface Area: 110.53 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.78 | CX Basic pKa: | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.47 | Np Likeness Score: -0.95 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):