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ID: ALA1378446
Max Phase: Preclinical
Molecular Formula: C22H21N5O4S
Molecular Weight: 451.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)CSc2nc3nncc-3c(O)n2-c2ccccc2C)cc1OC
Standard InChI: InChI=1S/C22H21N5O4S/c1-13-6-4-5-7-16(13)27-21(29)15-11-23-26-20(15)25-22(27)32-12-19(28)24-14-8-9-17(30-2)18(10-14)31-3/h4-11,29H,12H2,1-3H3,(H,24,28)
Standard InChI Key: ASEYRIXMZQLYOY-UHFFFAOYSA-N
Associated Targets(Human)
HTT Tchem Huntingtin (19182 Activities)
microRNA 21 (64692 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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Associated Targets(non-human)
ampC Beta-lactamase AmpC (62480 Activities)
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Plasmodium falciparum (966862 Activities)
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vpr Aberrant vpr protein (14595 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: 451.51 | Molecular Weight (Monoisotopic): 451.1314 | AlogP: 3.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.39 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.00 | CX Basic pKa: | CX LogP: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: -1.89 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):