| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4129475
Max Phase: Preclinical
Molecular Formula: C31H19Cl2N5O3
Molecular Weight: 580.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)c1
Standard InChI: InChI=1S/C31H19Cl2N5O3/c32-20-8-10-27-23(13-20)25(15-34-27)29(26-16-35-28-11-9-21(33)14-24(26)28)17-4-6-18(7-5-17)30-36-37-31(41-30)19-2-1-3-22(12-19)38(39)40/h1-16,29,34-35H
Standard InChI Key: HWEKZIXWPRSREY-UHFFFAOYSA-N
Associated Targets(non-human)
Thymidine phosphorylase 531 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 580.43 | Molecular Weight (Monoisotopic): 579.0865 | AlogP: 8.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.86 | CX LogD: 7.86 |
| Aromatic Rings: 7 | Heavy Atoms: 41 | QED Weighted: 0.15 | Np Likeness Score: -0.91 |
References
| 1. Taha M, Rashid U, Imran S, Ali M.. (2018) Rational design of bis-indolylmethane-oxadiazole hybrids as inhibitors of thymidine phosphorylase., 26 (12): [PMID:29853339] [10.1016/j.bmc.2018.05.046] |
Source
Source(1):