| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4873093
Max Phase: Preclinical
Molecular Formula: C26H30FN7O3S
Molecular Weight: 539.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2F)NC2C=CC(c3cnn(C4CC4)c3)=CN2C1=O
Standard InChI: InChI=1S/C26H30FN7O3S/c1-17-25(29-23-7-6-21(13-22(23)27)38(36,37)32-11-9-31(2)10-12-32)30-24-8-3-18(15-33(24)26(17)35)19-14-28-34(16-19)20-4-5-20/h3,6-8,13-16,20,24,29-30H,4-5,9-12H2,1-2H3
Standard InChI Key: PMHCSLRDQVEIIJ-UHFFFAOYSA-N
Associated Targets(Human)
Nucleosome-remodeling factor subunit BPTF 194 Activities
Associated Targets(non-human)
B16-F10 4610 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 539.64 | Molecular Weight (Monoisotopic): 539.2115 | AlogP: 2.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.81 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.00 | CX LogP: 1.75 | CX LogD: 1.73 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.58 | Np Likeness Score: -1.21 |
References
| 1. Mélin L, Calosing C, Kharenko OA, Hansen HC, Gagnon A.. (2021) Synthesis of NVS-BPTF-1 and evaluation of its biological activity., 47 [PMID:34146702] [10.1016/j.bmcl.2021.128208] |
Source
Source(1):