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ID: ALA1589423
Max Phase: Preclinical
Molecular Formula: C24H22N4O3S
Molecular Weight: 446.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc3ccccn3)C2=S)cc1
Standard InChI: InChI=1S/C24H22N4O3S/c1-31-20-12-10-19(11-13-20)28-23(30)21(15-22(29)26-17-7-3-2-4-8-17)27(24(28)32)16-18-9-5-6-14-25-18/h2-14,21H,15-16H2,1H3,(H,26,29)
Standard InChI Key: FXLLGOWOOJQUAU-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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DNA polymerase iota 116820 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Fibroblast growth factor 22 464 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 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: 446.53 | Molecular Weight (Monoisotopic): 446.1413 | AlogP: 3.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 74.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.29 | CX Basic pKa: 4.14 | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.56 | Np Likeness Score: -1.69 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):