| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3353076
Max Phase: Preclinical
Molecular Formula: C25H34N2O5
Molecular Weight: 442.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)OCCCN2CCCN(Cc3ccccc3)CC2)cc(OC)c1OC
Standard InChI: InChI=1S/C25H34N2O5/c1-29-22-17-21(18-23(30-2)24(22)31-3)25(28)32-16-8-13-26-11-7-12-27(15-14-26)19-20-9-5-4-6-10-20/h4-6,9-10,17-18H,7-8,11-16,19H2,1-3H3
Standard InChI Key: LCGPTBYKBNJRTM-UHFFFAOYSA-N
Associated Targets(Human)
SLC29A1 Tclin Equilibrative nucleoside transporter 1 (1711 Activities)
Associated Targets(non-human)
Slc29a2 Equilibrative nucleoside transporter 2 (20 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 442.56 | Molecular Weight (Monoisotopic): 442.2468 | AlogP: 3.47 | #Rotatable Bonds: 10 |
| Polar Surface Area: 60.47 | Molecular Species: BASE | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.07 | CX LogP: 3.21 | CX LogD: 1.54 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -0.74 |
References
| 1. Playa H, Lewis TA, Ting A, Suh BC, Muñoz B, Matuza R, Passer BJ, Schreiber SL, Buolamwini JK.. (2014) Dilazep analogues for the study of equilibrative nucleoside transporters 1 and 2 (ENT1 and ENT2)., 24 (24): [PMID:25454272] [10.1016/j.bmcl.2014.10.026] |
Source
Source(1):