| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4126935
Max Phase: Preclinical
Molecular Formula: C32H22Cl2N4O
Molecular Weight: 549.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)cc1
Standard InChI: InChI=1S/C32H22Cl2N4O/c1-18-2-4-20(5-3-18)31-37-38-32(39-31)21-8-6-19(7-9-21)30(26-16-35-28-12-10-22(33)14-24(26)28)27-17-36-29-13-11-23(34)15-25(27)29/h2-17,30,35-36H,1H3
Standard InChI Key: JVTWNHLBCXWUMQ-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: -0.65 |
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):