| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269271
Max Phase: Preclinical
Molecular Formula: C30H26F2N6O3
Molecular Weight: 556.57
Associated Items:
Representations
Canonical SMILES: CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(N[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
Standard InChI: InChI=1S/C30H26F2N6O3/c1-33-29(41)30-13-18(30)24(25(39)26(30)40)38-14-34-23-27(35-21-12-17(21)16-8-9-19(31)20(32)11-16)36-22(37-28(23)38)10-7-15-5-3-2-4-6-15/h2-6,8-9,11,14,17-18,21,24-26,39-40H,12-13H2,1H3,(H,33,41)(H,35,36,37)/t17-,18+,21+,24+,25-,26-,30+/m0/s1
Standard InChI Key: KBYRELOSSRTWHH-YJJXXQEKSA-N
Associated Targets(Human)
P-glycoprotein 1 14716 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 556.57 | Molecular Weight (Monoisotopic): 556.2034 | AlogP: 2.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 125.19 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.12 | CX Basic pKa: 3.38 | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.28 | Np Likeness Score: -0.41 |
References
| 1. Jacobson KA, Salmaso V, Suresh RR, Tosh DK.. (2021) Expanding the repertoire of methanocarba nucleosides from purinergic signaling to diverse targets., 12 (11.0): [PMID:34825182] [10.1039/D1MD00167A] |
Source
Source(1):