| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4129149
Max Phase: Preclinical
Molecular Formula: C31H19Cl3N4O
Molecular Weight: 569.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc2[nH]cc(C(c3ccc(-c4nnc(-c5ccccc5Cl)o4)cc3)c3c[nH]c4ccc(Cl)cc34)c2c1
Standard InChI: InChI=1S/C31H19Cl3N4O/c32-19-9-11-27-22(13-19)24(15-35-27)29(25-16-36-28-12-10-20(33)14-23(25)28)17-5-7-18(8-6-17)30-37-38-31(39-30)21-3-1-2-4-26(21)34/h1-16,29,35-36H
Standard InChI Key: UPAIYFXJPNHKAT-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: -0.81 |
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):