| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4127377
Max Phase: Preclinical
Molecular Formula: C31H20Cl2N4O2
Molecular Weight: 551.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)cc1
Standard InChI: InChI=1S/C31H20Cl2N4O2/c32-20-7-11-27-23(13-20)25(15-34-27)29(26-16-35-28-12-8-21(33)14-24(26)28)17-1-3-18(4-2-17)30-36-37-31(39-30)19-5-9-22(38)10-6-19/h1-16,29,34-35,38H
Standard InChI Key: PBNSQHFRYWPHCN-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: 551.43 | Molecular Weight (Monoisotopic): 550.0963 | AlogP: 8.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.73 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.94 | CX Basic pKa: | CX LogP: 7.62 | CX LogD: 7.61 |
| Aromatic Rings: 7 | Heavy Atoms: 39 | QED Weighted: 0.20 | Np Likeness Score: -0.41 |
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):