| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4129801
Max Phase: Preclinical
Molecular Formula: C31H19Cl3N4O
Molecular Weight: 569.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1cccc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)c1
Standard InChI: InChI=1S/C31H19Cl3N4O/c32-20-3-1-2-19(12-20)31-38-37-30(39-31)18-6-4-17(5-7-18)29(25-15-35-27-10-8-21(33)13-23(25)27)26-16-36-28-11-9-22(34)14-24(26)28/h1-16,29,35-36H
Standard InChI Key: RKRVBDVZHQQPGQ-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: 569.88 | Molecular Weight (Monoisotopic): 568.0624 | AlogP: 9.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.50 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 8.53 | CX LogD: 8.53 |
| Aromatic Rings: 7 | Heavy Atoms: 39 | QED Weighted: 0.22 | Np Likeness Score: -0.71 |
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):