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ID: ALA2262115
Max Phase: Preclinical
Molecular Formula: C18H18N2O2S
Molecular Weight: 326.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=CC(c3ccc(OC)cc3)NC(=S)N2)cc1
Standard InChI: InChI=1S/C18H18N2O2S/c1-21-14-7-3-12(4-8-14)16-11-17(20-18(23)19-16)13-5-9-15(22-2)10-6-13/h3-11,16H,1-2H3,(H2,19,20,23)
Standard InChI Key: LIRYNIOWEDKWFX-UHFFFAOYSA-N
Associated Targets(non-human)
B16 (5829 Activities)
L1210 (27553 Activities)
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Giardia intestinalis (1290 Activities)
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Plasmodium falciparum (966862 Activities)
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Trypanosoma lewisi (18 Activities)
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Leishmania tarentolae (58 Activities)
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Callosobruchus chinensis (111 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: 326.42 | Molecular Weight (Monoisotopic): 326.1089 | AlogP: 3.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.52 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.90 | CX Basic pKa: | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: -0.30 |
References
| 1. 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] |
| 2. Upadhyay A, Gopal M, Srivastava C, Pandey ND. (2011) Synthesis and insecticidal activity of 3,4-dihydropyrimidine-2(1H)-thiones against the pulse beetle, Callosobruchus chinensis, 36 (4): [10.1584/jpestics.G11-13] |
Source
Source(1):