ID: ALA454154
Chembl Id: CHEMBL454154
PubChem CID: 25111145
Max Phase: Preclinical
Molecular Formula: C19H19ClN2O3S
Molecular Weight: 390.89
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(C2=CC(c3ccc(Cl)cc3)NC(=S)N2)cc(OC)c1OC
Standard InChI: InChI=1S/C19H19ClN2O3S/c1-23-16-8-12(9-17(24-2)18(16)25-3)15-10-14(21-19(26)22-15)11-4-6-13(20)7-5-11/h4-10,14H,1-3H3,(H2,21,22,26)
Standard InChI Key: FEWGHHLJHDOSMO-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 390.89 | Molecular Weight (Monoisotopic): 390.0805 | AlogP: 3.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.75 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.89 | CX Basic pKa: ┄ | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -0.30 |
| 1. Lee L, Davis R, Vanderham J, Hills P, Mackay H, Brown T, Mooberry SL, Lee M.. (2008) 1,2,3,4-tetrahydro-2-thioxopyrimidine analogs of combretastatin-A4., 43 (9): [PMID:18226429] [10.1016/j.ejmech.2007.11.030] |
| 2. Desta D, Sjoholm R, Lee L, Lee M, Dittenhafer K, Canche S, Babu B, Chavda S, Dewar C, Yanow S, Best AA, Lee M. (2011) Synthesis and antiprotozoal activity of 1,2,3,4-tetrahydro-2-thioxopyrimidine analogs of combretastatin A-4, 20 (3): [10.1007/s00044-010-9334-1] |
| 3. El-Meligie S, Taher AT, Kamal AM, Youssef A.. (2017) Design, synthesis and cytotoxic activity of certain novel chalcone analogous compounds., 126 [PMID:27744186] [10.1016/j.ejmech.2016.09.099] |
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