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ID: ALA454948
Max Phase: Preclinical
Molecular Formula: C21H24N2O5S
Molecular Weight: 416.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c(C2C=C(c3cc(OC)ccc3OC)NC(=S)N2)c(OC)c1
Standard InChI: InChI=1S/C21H24N2O5S/c1-24-12-6-7-17(26-3)14(8-12)15-11-16(23-21(29)22-15)20-18(27-4)9-13(25-2)10-19(20)28-5/h6-11,16H,1-5H3,(H2,22,23,29)
Standard InChI Key: XQLOMJMGDKHMMZ-UHFFFAOYSA-N
Associated Targets(non-human)
B16 (5829 Activities)
L1210 (27553 Activities)
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A10 (235 Activities)
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Mapt Microtubule-associated protein tau (6 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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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: 416.50 | Molecular Weight (Monoisotopic): 416.1406 | AlogP: 3.29 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.21 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.81 | CX Basic pKa: | CX LogP: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -0.04 |
References
| 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] |
Source
Source(1):