| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4128171
Max Phase: Preclinical
Molecular Formula: C32H22Cl2N4O
Molecular Weight: 549.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1-c1nnc(-c2ccc(C(c3c[nH]c4ccc(Cl)cc34)c3c[nH]c4ccc(Cl)cc34)cc2)o1
Standard InChI: InChI=1S/C32H22Cl2N4O/c1-18-4-2-3-5-23(18)32-38-37-31(39-32)20-8-6-19(7-9-20)30(26-16-35-28-12-10-21(33)14-24(26)28)27-17-36-29-13-11-22(34)15-25(27)29/h2-17,30,35-36H,1H3
Standard InChI Key: PLDBXLIDSIEVDW-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: 549.46 | Molecular Weight (Monoisotopic): 548.1171 | AlogP: 9.16 | #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: 8.44 | CX LogD: 8.44 |
| Aromatic Rings: 7 | Heavy Atoms: 39 | QED Weighted: 0.22 | Np Likeness Score: -0.76 |
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):