| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3976463
Max Phase: Preclinical
Molecular Formula: C26H26N2O4S
Molecular Weight: 462.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CSc2nc3ccc(C)cc3c(=O)n2Cc2ccccc2)cc(OC)c1OC
Standard InChI: InChI=1S/C26H26N2O4S/c1-17-10-11-21-20(12-17)25(29)28(15-18-8-6-5-7-9-18)26(27-21)33-16-19-13-22(30-2)24(32-4)23(14-19)31-3/h5-14H,15-16H2,1-4H3
Standard InChI Key: AGKNXKOPENBUQA-UHFFFAOYSA-N
Associated Targets(Human)
Melanoma cell 242 Activities
Leukemia cell 223 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Dihydrofolate reductase 644 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 462.57 | Molecular Weight (Monoisotopic): 462.1613 | AlogP: 5.07 | #Rotatable Bonds: 8 |
| Polar Surface Area: 62.58 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.16 | CX LogP: 5.76 | CX LogD: 5.76 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.27 | Np Likeness Score: -1.26 |
References
| 1. El-Messery SM, Hassan GS, Nagi MN, Habib EE, Al-Rashood ST, El-Subbagh HI.. (2016) Synthesis, biological evaluation and molecular modeling study of some new methoxylated 2-benzylthio-quinazoline-4(3H)-ones as nonclassical antifolates., 26 (19): [PMID:27554444] [10.1016/j.bmcl.2016.08.022] |
Source
Source(1):