| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4639135
Max Phase: Preclinical
Molecular Formula: C18H21N5O4S2
Molecular Weight: 435.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN/C(SC)=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1
Standard InChI: InChI=1S/C18H21N5O4S2/c1-5-20-18(28-4)15(10-19)16(24)21-13-6-8-14(9-7-13)29(25,26)23-17-11(2)12(3)22-27-17/h6-9,20,23H,5H2,1-4H3,(H,21,24)/b18-15+
Standard InChI Key: JPZNGIFTNGUUHM-OBGWFSINSA-N
Associated Targets(Human)
hTERT-BJ 287 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 435.53 | Molecular Weight (Monoisotopic): 435.1035 | AlogP: 2.74 | #Rotatable Bonds: 8 |
| Polar Surface Area: 137.12 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.62 | CX Basic pKa: 1.66 | CX LogP: 2.11 | CX LogD: 1.22 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -2.00 |
References
| 1. Nasr T, Bondock S, Ibrahim TM, Fayad W, Ibrahim AB, AbdelAziz NA, Sakr TM.. (2020) New acrylamide-sulfisoxazole conjugates as dihydropteroate synthase inhibitors., 28 (9): [PMID:32220521] [10.1016/j.bmc.2020.115444] |
Source
Source(1):