| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4128092
Max Phase: Preclinical
Molecular Formula: C32H22Cl2N4O3
Molecular Weight: 581.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(O)c(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)c1
Standard InChI: InChI=1S/C32H22Cl2N4O3/c1-40-21-8-11-29(39)24(14-21)32-38-37-31(41-32)18-4-2-17(3-5-18)30(25-15-35-27-9-6-19(33)12-22(25)27)26-16-36-28-10-7-20(34)13-23(26)28/h2-16,30,35-36,39H,1H3
Standard InChI Key: WRJBILSBILSVOQ-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: 581.46 | Molecular Weight (Monoisotopic): 580.1069 | AlogP: 8.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.30 | CX Basic pKa: | CX LogP: 7.46 | CX LogD: 7.41 |
| Aromatic Rings: 7 | Heavy Atoms: 41 | QED Weighted: 0.18 | Np Likeness Score: -0.50 |
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):