| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4126296
Max Phase: Preclinical
Molecular Formula: C31H20Cl2N4O3
Molecular Weight: 567.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cccc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)c1O
Standard InChI: InChI=1S/C31H20Cl2N4O3/c32-18-8-10-25-21(12-18)23(14-34-25)28(24-15-35-26-11-9-19(33)13-22(24)26)16-4-6-17(7-5-16)30-36-37-31(40-30)20-2-1-3-27(38)29(20)39/h1-15,28,34-35,38-39H
Standard InChI Key: VMLYFQZATNYBBH-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: 567.43 | Molecular Weight (Monoisotopic): 566.0912 | AlogP: 8.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.05 | CX Basic pKa: | CX LogP: 7.32 | CX LogD: 7.23 |
| Aromatic Rings: 7 | Heavy Atoms: 40 | QED Weighted: 0.16 | Np Likeness Score: -0.38 |
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):