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ID: ALA3946592
Max Phase: Preclinical
Molecular Formula: C25H23ClN2O5S
Molecular Weight: 498.99
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1-n1c(SCc2cc(OC)c(OC)c(OC)c2)nc2ccc(Cl)cc2c1=O
Standard InChI: InChI=1S/C25H23ClN2O5S/c1-30-20-8-6-5-7-19(20)28-24(29)17-13-16(26)9-10-18(17)27-25(28)34-14-15-11-21(31-2)23(33-4)22(12-15)32-3/h5-13H,14H2,1-4H3
Standard InChI Key: DUJBUCBNOHHZLF-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
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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 |
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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: 498.99 | Molecular Weight (Monoisotopic): 498.1016 | AlogP: 5.37 | #Rotatable Bonds: 8 |
| Polar Surface Area: 71.81 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.62 | CX LogD: 5.62 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.24 | Np Likeness Score: -1.29 |
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):