| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4128386
Max Phase: Preclinical
Molecular Formula: C30H19Cl2N5O
Molecular Weight: 536.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc2[nH]cc(C(c3ccc(-c4nnc(-c5cccnc5)o4)cc3)c3c[nH]c4ccc(Cl)cc34)c2c1
Standard InChI: InChI=1S/C30H19Cl2N5O/c31-20-7-9-26-22(12-20)24(15-34-26)28(25-16-35-27-10-8-21(32)13-23(25)27)17-3-5-18(6-4-17)29-36-37-30(38-29)19-2-1-11-33-14-19/h1-16,28,34-35H
Standard InChI Key: HYIMLWNZCBEOCP-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: 536.42 | Molecular Weight (Monoisotopic): 535.0967 | AlogP: 8.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.59 | CX LogP: 6.70 | CX LogD: 6.70 |
| Aromatic Rings: 7 | Heavy Atoms: 38 | QED Weighted: 0.23 | Np Likeness Score: -0.79 |
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):