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ID: ALA3947164
Max Phase: Preclinical
Molecular Formula: C25H23ClN2O4S
Molecular Weight: 482.99
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CSc2nc3ccc(Cl)cc3c(=O)n2Cc2ccccc2)cc(OC)c1OC
Standard InChI: InChI=1S/C25H23ClN2O4S/c1-30-21-11-17(12-22(31-2)23(21)32-3)15-33-25-27-20-10-9-18(26)13-19(20)24(29)28(25)14-16-7-5-4-6-8-16/h4-13H,14-15H2,1-3H3
Standard InChI Key: QJAIETSYFSRODY-UHFFFAOYSA-N
Associated Targets(Human)
Leukemia cell 223 Activities
Melanoma cell 242 Activities
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Associated Targets(non-human)
Dihydrofolate reductase 644 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 482.99 | Molecular Weight (Monoisotopic): 482.1067 | AlogP: 5.42 | #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: 3.45 | CX LogP: 5.85 | CX LogD: 5.85 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.25 | Np Likeness Score: -1.36 |
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):